2 'Several people' feel shaking as 4.2 magnitude earthquake strikes 190 miles from Dundee - The Courier By www.thecourier.co.uk Published On :: Wed, 25 Sep 2019 07:00:00 GMT 'Several people' feel shaking as 4.2 magnitude earthquake strikes 190 miles from Dundee The Courier Full Article
2 West Cornwall hit by 2.2 magnitude earthquake | West Country - ITV News - ITV News By www.itv.com Published On :: Thu, 08 Aug 2019 07:00:00 GMT West Cornwall hit by 2.2 magnitude earthquake | West Country - ITV News ITV News Full Article
2 Somerset earthquake: Homes shaken by 3.2 magnitude tremor - BBC News By www.bbc.com Published On :: Fri, 06 Dec 2019 08:00:00 GMT Somerset earthquake: Homes shaken by 3.2 magnitude tremor BBC News Full Article
2 Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 - Times Higher Education (THE) By www.timeshighereducation.com Published On :: Thu, 07 May 2020 05:09:11 GMT Research Centre Finance Administrator job with UNIVERSITY OF LEEDS | 206139 Times Higher Education (THE) Full Article
2 Fossil believed to show squid-like creature attacking fish 200 million years ago - Aberdeen Evening Express By www.eveningexpress.co.uk Published On :: Wed, 06 May 2020 15:01:00 GMT Fossil believed to show squid-like creature attacking fish 200 million years ago Aberdeen Evening Express Full Article
2 Crystallographic snapshots of the EF-hand protein MCFD2 complexed with the intracellular lectin ERGIC-53 involved in glycoprotein transport By scripts.iucr.org Published On :: 2020-04-29 The transmembrane intracellular lectin ER–Golgi intermediate compartment protein 53 (ERGIC-53) and the soluble EF-hand multiple coagulation factor deficiency protein 2 (MCFD2) form a complex that functions as a cargo receptor, trafficking various glycoproteins between the endoplasmic reticulum (ER) and the Golgi apparatus. It has been demonstrated that the carbohydrate-recognition domain (CRD) of ERGIC-53 (ERGIC-53CRD) interacts with N-linked glycans on cargo glycoproteins, whereas MCFD2 recognizes polypeptide segments of cargo glycoproteins. Crystal structures of ERGIC-53CRD complexed with MCFD2 and mannosyl oligosaccharides have revealed protein–protein and protein–sugar binding modes. In contrast, the polypeptide-recognition mechanism of MCFD2 remains largely unknown. Here, a 1.60 Å resolution crystal structure of the ERGIC-53CRD–MCFD2 complex is reported, along with three other crystal forms. Comparison of these structures with those previously reported reveal that MCFD2, but not ERGIC-53–CRD, exhibits significant conformational plasticity that may be relevant to its accommodation of various polypeptide ligands. Full Article text
2 Structure of a single-chain H2A/H2B dimer By scripts.iucr.org Published On :: 2020-04-28 Chromatin is the complex assembly of nucleic acids and proteins that makes up the physiological form of the eukaryotic genome. The nucleosome is the fundamental repeating unit of chromatin, and is composed of ∼147 bp of DNA wrapped around a histone octamer formed by two copies of each core histone: H2A, H2B, H3 and H4. Prior to nucleosome assembly, and during histone eviction, histones are typically assembled into soluble H2A/H2B dimers and H3/H4 dimers and tetramers. A multitude of factors interact with soluble histone dimers and tetramers, including chaperones, importins, histone-modifying enzymes and chromatin-remodeling enzymes. It is still unclear how many of these proteins recognize soluble histones; therefore, there is a need for new structural tools to study non-nucleosomal histones. Here, a single-chain, tailless Xenopus H2A/H2B dimer was created by directly fusing the C-terminus of H2B to the N-terminus of H2A. It is shown that this construct (termed scH2BH2A) is readily expressed in bacteria and can be purified under non-denaturing conditions. A 1.31 Å resolution crystal structure of scH2BH2A shows that it adopts a conformation that is nearly identical to that of nucleosomal H2A/H2B. This new tool is likely to facilitate future structural studies of many H2A/H2B-interacting proteins. Full Article text
2 Chirality in Biological Nanospaces: Reactions in Active Sites. By Nilashis Nandi. Pp. 209. CRC Press, 2011. Price £79.99. ISBN 9781439840023. By journals.iucr.org Published On :: Full Article text
2 Solution structure and assembly of β-amylase 2 from Arabidopsis thaliana By journals.iucr.org Published On :: Solution structure of β-amylase 2 from Arabidopsis thaliana shows the role of the conserved N-terminus in enzyme tetramer formation. Full Article text
2 Structure of Thermococcus litoralis Δ1-pyrroline-2-carboxylate reductase in complex with NADH and L-proline By journals.iucr.org Published On :: The paper reports the structure of a Δ1-pyrroline-2-carboxylate reductase from the archaeon Thermococcus litoralis, a key enzyme involved in the second step of trans-4-Hydroxy-L-proline metabolism, conserved in archaea, bacteria and humans. Full Article text
2 2,3-Dichloro-3',4'-dihydroxybiphenyl By scripts.iucr.org Published On :: 2019-05-14 The title compound [systematic name: 4-(2,3-Dichlorophenyl)benzene-1,2-diol], C12H8Cl2O2, is a putative dihydroxylated metabolite of 2,3-dichlorobiphenyl (PCB 5). The title structure displays intramolecular O—H⋯O hydrogen bonding, and the π–π stacking distance between inversion-related chlorinated benzene rings of the title compound is 3.371 (3) Å. The dihedral angle between two benzene rings is 59.39 (8)°. Full Article text
2 1,3-Bis{[(2,6-dimethylphenyl)sulfanyl]methyl}benzene By scripts.iucr.org Published On :: 2019-05-24 The structure of the title compound, C24H26S2, an example of a pincer ligand with an SCS-chelation motif, illustrates the steric effects of the methyl groups in the thiophenyl rings at the 2- and 6-positions, forcing a dissimilar spatial orientation of the thiophenyl rings relative to the central aryl group [dihedral angles = 33.58 (7) and 40.49 (7)°]. In the crystal, weak S⋯S contacts [3.4009 (7) Å] link the molecules into inversion dimers. Full Article text
2 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate By scripts.iucr.org Published On :: 2019-05-17 The title compound, C4H9N5O2+·SO42−·H2O, is the monohydrate of the commercially available compound `C4H7N5O·H2SO4·xH2O'. It is obtained by reprecipitation of C4H7N5O·H2SO4·xH2O from dilute sodium hydroxide solution with dilute sulfuric acid. The crystal structure of anhydrous 2,4,5-triamino-1,6-dihydropyrimidin-6-one sulfate is known, although called by the authors 5-amminium-6-amino-isocytosinium sulfate [Bieri et al. (1993). Private communication (refcode HACDEU). CCDC, Cambridge, England]. In the structure, the sulfate group is deprotonated, whereas one of the amino groups is protonated (R2C—NH3+) and one is rearranged to a protonated imine group (R2C=NH2+). This arrangement is very similar to the known crystal structure of the anhydrate. Several tautomeric forms of the investigated molecule are possible, which leads to questionable proton attributions. The measured data allowed the location of all hydrogen atoms from the residual electron density. In the crystal, ions and water molecules are linked into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen bonds. Full Article text
2 Dichlorido{N,N,N'-trimethyl-N'-(1H-pyrazol-1-yl-κN2)methyl]ethane-1,2-diamine-κ2N,N'}copper(II) methanol monosolvate By scripts.iucr.org Published On :: 2019-05-31 In the title compound, [CuCl2(C9H18N4)]·CH3OH, the central CuII ion is coordinated by three N atoms from the pyrazole derivative ligand and two chloride co-ligands. The coordination geometry around the CuII ion is distorted trigonal–bipyramidal. In the crystal, the molecules are linked by C—H⋯O, C—H⋯Cl and O—H⋯Cl hydrogen bonds, forming a three-dimensional framework with the lattice solvent molecule. Full Article text
2 Redetermination of the crystal structure of BaTeO3(H2O), including the localization of the hydrogen atoms By scripts.iucr.org Published On :: 2019-05-31 The redetermination of the crystal structure of barium oxidotellurate(IV) monohydrate allowed the localization of the hydrogen atoms that were not determined in the previous study [Nielsen, Hazell & Rasmussen (1971). Acta Chem. Scand. 25, 3037–3042], thus making an unambiguous assignment of the hydrogen-bonding scheme possible. The crystal structure shows a layered arrangement parallel to (001), consisting of edge-sharing [BaO6(H2O)] polyhedra and flanked by isolated [TeO3] trigonal pyramids on the top and bottom. O—H⋯O hydrogen bonds of medium strength link adjacent layers along [001]. Full Article text
2 2-Amino-6-chloropyridine–glutaric acid (1/1) By scripts.iucr.org Published On :: 2019-06-14 In the title 1:1 co-crystal [systematic name: 6-chloropyridin-2-amine–pentanedioic acid (1/1)], C5H5ClN2·C5H8O4, the pyridine ring is essentially planar, with a maximum deviation of 0.003 (1) Å. The base and acid molecules are linked via N—H⋯O and O—H⋯N hydrogen bonds, while inversion-related acid molecules are linked via pairs of O—H⋯O hydrogen bonds. These interactions together with a C—H⋯O hydrogen bond connect the two components, forming (001) sheets. Full Article text
2 Crystal structure of bis(benzoato-κO)[5,15-diphenyl-10,20-bis(pyridin-4-yl)porphyrinato-κ4N,N',N'',N''']tin(IV) By scripts.iucr.org Published On :: 2019-07-08 In the crystal structure of the title compound, [Sn(C42H26N6)(C7H5O2)2], the SnIV ion is located on a crystallographic inversion centre and is octahedrally coordinated with an N4O2 set. Four N atoms of the porphyrin ring form the equatorial plane while the axial positions are occupied by two O atoms from benzoate anions. The molecular packing of the title complex involves non-classical hydrogen bonds of the types C—H⋯O and C—H⋯N, leading to a three-dimensional network structure. Full Article text
2 (E)-4-Iodo-2-[(phenylimino)methyl]phenol By scripts.iucr.org Published On :: 2019-06-04 The title compound, C13H10INO, is not planar as the dihedral angle between the planes of the two aryl rings is 44.5 (9)°. The configuration about the central C=N bond is E, and there is an intramolecular O—H⋯N hydrogen bond which generates an S(6) ring. The molecular packing is stabilized by weak C—H⋯π interactions. The structure was refined as a two-component inversion twin. Full Article text
2 Bis[benzyl 2-(heptan-4-ylidene)hydrazine-1-carboxylate]bis(thiocyanato)cobalt(II) By scripts.iucr.org Published On :: 2019-06-11 The title compound, [Co(NCS)2(C15H22N2O2)2] or C32H44CoN6O4S2, was prepared from cobalt(II) nitrate, benzyl carbazate and ammonium thiocyanate in the presence of 4-heptanone. The compound crystallizes with two centrosymmetric complexes in which the cobalt(II) atoms have a trans-CoO2N4 octahedral coordination geometry. In the crystal, N—H⋯S, C—H⋯S and C—H⋯.π contacts stack the complex molecules along the b-axis direction. Full Article text
2 Dibromido[N-(1-diethylamino-1-oxo-3-phenylpropan-2-yl)-N'-(pyridin-2-yl)imidazol-2-ylidene]palladium(II) dichloromethane monosolvate By scripts.iucr.org Published On :: 2019-07-15 In the molecule of the title N,N'-disubstituted imidazol-2-ylidene palladium(II) complex, [PdBr2(C21H24N4O)]·CH2Cl2, the palladium(II) atom adopts a slightly distorted square-planar coordination (r.m.s. deviation = 0.0145 Å), and the five-membered chelate ring is almost planar [maximum displacement = 0.015 (8) Å]. The molecular conformation is enforced by intramolecular C—H⋯Br hydrogen bonds. In the crystal, complex molecules and dichloromethane molecules are linked into a three-dimensional network by C—H⋯O and C—H⋯Br hydrogen bonds. Full Article text
2 Poly[diaqua[μ4-2-(carboxylatomethoxy)benzoato][μ2-2-(carboxylatomethoxy)benzoato]dicadmium(II)] By scripts.iucr.org Published On :: 2019-07-09 In the title compound, [Cd2(C9H6O5)2(H2O)2]n, the crystallographically distinct CdII cations are coordinated in pentagonal–bipyramidal and octahedral fashions. The 2-(carboxymethoxy)benzoate (cmb) ligands connect the Cd atoms into [Cd2(cmb)2(H2O)2)]n coordination polymer ribbons that are oriented along the a-axis direction. Supramolecular layers are formed parallel to (01overline{1}) by O—H⋯O hydrogen bonding between the ribbons. The supramolecular three-dimensional crystal structure of the title compound is then constructed by π–π stacking interactions with a centroid–centroid distance of 3.622 (2) Å between cmb ligands in adjacent layer motifs. Full Article text
2 Ethyl 4-(4-chloro-3-fluorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate By scripts.iucr.org Published On :: 2019-07-12 In the title compound, C14H14ClFN2O2S, the dihydropyrimidine ring adopts a shallow-boat conformation and subtends a dihedral angle of 81.91 (17)° with the phenyl ring. In the crystal, N—H⋯O, N—H⋯S and C—H⋯F hydrogen bonds and C—H⋯π interactions are found. Full Article text
2 N-[(Pyridin-2-yl)methyl]thiophene-2-carboxamide By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C11H10N2OS, the dihedral angle between the thiophene and pyridine rings is 77.79 (8)°. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate R22(10) loops. The dimers are reinforced by pairs of C—H⋯N interactions and C—H⋯O interactions link the dimers into [010] chains. Full Article text
2 Bis(2-methyllactato)borate tetrahydrate By scripts.iucr.org Published On :: 2019-07-12 The asymmetric unit of the title compound (systematic name: 3,3,8,8-tetramethyl-1,4,6,9-tetraoxa-λ4-boraspiro[4.4]nonane-2,7-dione tetrahydrate), C8H12BO6·4H2O, consists of half a bis(2-methyllactato)borate molecule and two water molecules of solvation. In the crystal, O—H⋯O hydrogen bonds link the components into a three-dimensional network. Full Article text
2 (2S,3S,4R,4a'R,5R,5a'R,11a'R,12'S,12a'R)-5-(Acetoxymethyl)-2',2',10',10'-tetramethyloctahydro-3H,8'H-spiro[furan-2,7'-[1,3]dioxino[4',5':5,6]pyrano[3,2-d][1,3,6]trioxocine]-3,4,12'-triyl tria By scripts.iucr.org Published On :: 2019-07-12 While the crystal structure analysis of the title compound, C26H38O15, a synthetic derivative of sucrose, was originally reported 40 years ago [Drew et al. (1979). Carbohydr. Res. 71, 35–42], the present work has allowed for the determination of its absolute configuration through the application of resonant scattering techniques. Full Article text
2 1,2,4,5-Tetrachloro-3,6-diiodobenzene benzene monosolvate By scripts.iucr.org Published On :: 2019-07-19 The title compound, C6Cl4I2·C6H6, crystallizes from benzene solution as cube-shaped crystals in the triclinic space group Poverline{1} with Z = 1. The asymmetric unit of the crystal structure contains one half of each molecule. In the crystal, the benzene ring is almost orthogonal to the perhalobenzene ring and the molecules are linked by C—I⋯π interactions, with a close contact between the iodine atom and the benzene ring of 3.412 (1) Å. Full Article text
2 catena-Poly[[diaquacadmium(II)]-μ2-3-(4-carboxylatophenyl)propionato] By scripts.iucr.org Published On :: 2019-07-19 In the title compound, [Cd(C10H8O4)(H2O)2)]n, the CdII cation is coordinated in a distorted trigonal–prismatic fashion. 3-(4-Carboxyphenyl)propionate (cpp) ligands connect the CdII cations into zigzag [Cd(cpp)(H2O)2)]n coordination polymer chains, which are oriented parallel to [101]. The chains aggregate into supramolecular layers oriented parallel to (10overline{1}) by means of O—H⋯O hydrogen bonding between bound water molecules and ligating cpp carboxylate O atoms. The layers stack in an ABAB pattern along [100] via other O—H⋯O hydrogen-bonding mechanisms also involving the bound water molecules. The crystal studied was an inversion twin. Full Article text
2 Di-μ-acetato-bis{[3-benzyl-1-(2,4,6-trimethylphenyl)imidazol-2-ylidene]silver(I)} By scripts.iucr.org Published On :: 2019-07-30 The title compound, [Ag2(C2H3O2)2(C19H20N2)2] (2), was readily synthesized by treatment of 3-benzyl-1-(2,4,6-trimethylphenyl)imidazolium chloride with silver acetate. The solution structure of the complex was analyzed by NMR spectroscopy, while the solid-state structure was confirmed by single-crystal X-ray diffraction studies. Compound 2 crystallizes in the triclinic space group Poverline{1}, with a silver-to-carbene bond length (Ag—CNHC) of 2.084 (3) Å. The molecule resides on an inversion center, so that only half of the molecule is crystallographically unique. The planes defined by the two imidazole rings are parallel to each other, but not coplanar [interplanar distance is 0.662 (19) Å]. The dihedral angles between the imidazole ring and the benzyl and mesityl rings are 77.87 (12) and 72.86 (11)°, respectively. The crystal structure features π–π stacking interactions between the benzylic groups of inversion-related (−x + 1, −y + 1, −z + 1) molecules and C—H⋯π interactions. Full Article text
2 trans-Bis(dimethyl sulfoxide-κO)bis(3-nitrobenzohydroxamato-κ2O,O')zinc(II) By scripts.iucr.org Published On :: 2019-07-19 Single crystals of the title complex, [Zn(C7H5N2O4)2(C2H6OS)2] or [Zn(NBZH)2(DMSO)2], were isolated from a dimethyl sulfoxide (DMSO) solution containing [Zn(NBZH)2]·2H2O (NBZH = 3-nitrobenzohydroxamate anion). The asymmetric unit comprises of one O,O'-chelating NBZH anion, one O-bound DMSO ligand and one zinc(II) cation localized on an inversion centre. The three-dimensional crystal packing includes N—H⋯O and C—H⋯O hydrogen bonding, as well as O⋯H and H⋯H contacts identified by Hirshfeld isosurface analysis. Full Article text
2 (2,2-Bipyridine-κ2N,N')chlorido[η6-1-methyl-4-(propan-2-yl)benzene]ruthenium(II) tetraphenylborate By scripts.iucr.org Published On :: 2019-07-19 The title complex, [RuCl(C10H14)(C10H8N2)](C24H20B), has monoclinic (P21) symmetry at 100 K. It was prepared by the reaction of the dichlorido[1-methyl-4-(propan-2-yl)benzene]ruthenium(II) dimer with 2,2'-bipyridine, followed by the addition of ammonium tetraphenylborate. The 1-methyl-4-(propan-2-yl)benzene group, the 2,2'-bipyridine unit and a chloride ion coordinate the ruthenium(II) atom, with the 1-methyl-4-(propan-2-yl)benzene ring and bipyridine moieties trans to each other. In the crystal, the complex cations are linked by C—H⋯Cl hydrogen bonds, forming chains parallel to [010]. These chains are linked by a number of C—H⋯π interactions, involving the phenyl rings of the tetraphenylborate anion and a pyridine ring of the bpy ligand, resulting in the formation of layers parallel to (10overline{1}). Full Article text
2 (1Z,2Z)-1,2-Bis{2-[3,5-bis(trifluoromethyl)phenyl]hydrazinylidene}-1,2-bis(4-methoxyphenyl)ethane including an unknown solvate By scripts.iucr.org Published On :: 2019-07-19 The complete molecule of the title compound, C32H22F12N4O2, is generated by a crystallographic twofold axis aligned parallel to [010]. The F atoms of one of the CF3 groups are disordered over three orientations in a 0.6: 0.2: 0.2 ratio. In the crystal, molecules are linked by N—H⋯O hydrogen bonds, forming zigzag chains propagating along the a-axis direction. In addition, weak C—H⋯O and C—H⋯F bonds are observed. The contribution of the disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] of PLATON. The solvent contribution is not included in the reported molecular weight and density. Full Article text
2 8,13-Diisopropyl-10,11-dimethyl-bis([1,3]dioxolo[4',5':6,7]naphtho)[1,2-d;2,1-f][1,3]dioxepine By scripts.iucr.org Published On :: 2019-07-30 The title compound, C31H30O6, was obtained by protecting the six hydroxy groups of apogossypol by acetalization with dichloromethane. The molecule has a bridging dioxepine unit which hinders the rotation around the 2,2'-internaphthyl bond. The dihedral angle between the naphthyl units is 55.73 (3)°. In the crystal, very weak C—H⋯O interactions may help to consolidate the packing. Full Article text
2 (S)-1-(Benzylselanyl)-3-phenylpropan-2-amine By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H19NSe, the dihedral angle between the benzene rings is 66.49 (12) and a weak intramolecular N—H⋯Se hydrogen bond generates an S(6) ring. In the crystal, weak N—H⋯N hydrogen bonds link the molecules into [100] chains. Full Article text
2 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one By scripts.iucr.org Published On :: 2019-07-23 In the title compound, C8H5ClF3NO, the F—C—C=O grouping shows a syn conformation [torsion angle = 1.1 (3)°] and an intramolecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, N—H⋯F and N—H⋯O hydrogen bonds link the molecules into [010] chains. Full Article text
2 (Pyridine-2,6-dicarboxylato-κ3O,N,O')(2,2':6',2''- terpyridine-κ3N,N',N'')nickel(II) dimethylformamide monosolvate monohydrate By scripts.iucr.org Published On :: 2019-07-26 In the title complex, [Ni(C7H3NO4)(C15H11N3)]·C3H7NO·H2O, the NiII ion is six-coordinated within an octahedral geometry defined by three N atoms of the 2,2':6',2''-terpyridine ligand, and two O atoms and the N atom of the pyridine-2,6-dicarboxylate di-anion. In the crystal, the complex molecules are stacked in columns parallel to the a axis being connected by π–π stacking [closest inter-centroid separation between pyridyl rings = 3.669 (3) Å]. The connections between columns and solvent molecules to sustain a three-dimensional architecture are of the type water-O—H⋯O(carbonyl) and pyridyl-, methyl-C—H⋯O(carbonyl). Full Article text
2 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1H-pyrazole By scripts.iucr.org Published On :: 2019-07-26 In the title compound, C16H16Cl2N2O2S, the pyrazole ring has an envelope conformation with the C atom bearing the phenyl ring being the flap. The dihedral angles between the central pyrazole ring (all atoms) and pendant thiophene and phenyl rings are 2.00 (14) and 81.49 (12)°, respectively. In the crystal, weak C—H⋯O, Cl⋯π and π–π stacking interactions link the molecules into a three-dimensional network. Full Article text
2 Bis(μ2-4-nitrophenolato)bis(4-nitrophenolato)di-μ3-oxido-octaphenyltetratin chloroform sesquisolvate [+ solvate]: a tetranuclear stannoxane By scripts.iucr.org Published On :: 2019-08-06 The title tetranuclear stannoxane, [Sn4(C6H5)8(C6H4NO3)4O2]·1.5CHCl3·solvent, crystallized with two independent complex molecules, A and B, in the asymmetric unit together with 1.5 molecules of chloroform. There is also a region of disordered electron density, which was corrected for using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18]. The oxo-tin core of each complex is in a planar `ladder' arrangement and each Sn atom is fivefold SnO3C2 coordinated, with one tin centre having an almost perfect square-pyramidal coordination geometry, while the other three Sn centres have distorted shapes. In the crystal, the complex molecules are arranged in layers, composed of A or B complexes, lying parallel to the bc plane. The complex molecules are linked by a number of C—H⋯O hydrogen bonds within the layers and between the layers, forming a supramolecular three-dimensional structure. Full Article text
2 5-Chloro-2-ferrocenylbenzo[d]oxazole By scripts.iucr.org Published On :: 2019-08-16 The asymmetric unit of the title compound, [Fe(C5H5)(C12H7ClNO)], consists of one ferrocenyl group bonded to chlorobenzo[d]oxazole. The conformation of the ferrocenyl moiety is slightly away from eclipsed. The bond angles between the 5-chloro-benzoxazole and ferrocenyl fragments are N—C—C = 127.4 (7)° and O—C—C = 116.8 (7)°. The benzo[d]oxazole ring is planar (r.m.s. deviation = 0.0042 Å) and makes an angle of 11.3 (4)° with the cyclopentadienyl ring attached to it. The crystal packing is characterized by intermolecular π–π contacts, resulting in chain formation along the b-axis direction. The centroid-to-centroid distance between the six- and five-membered rings is 3.650 (5) Å. Together with a C—H⋯π interaction, these intermolecular contacts form laminar arrays along the ac plane. Full Article text
2 6-Nitro-1,3-benzoxazole-2(3H)-thione By scripts.iucr.org Published On :: 2019-08-16 In the title compound, C7H4N2O3S, the dihedral angle between the fused ring system (r.m.s. deviation = 0.008 Å) and the nitro group at the 6-position is 7.3 (2)°. In the crystal, bifurcated N—H⋯(O,O) hydrogen bonds link the molecules into [010] chains. The chains are cross-linked by π–π stacking interactions to form (001) sheets. Full Article text
2 Crystal structure of a salt with a protonated sugar cation and a cobalt(II) complex anion: (GlcN–H, K)[Co(NCS)4]·2H2O By scripts.iucr.org Published On :: 2019-09-06 The title compound, d-(+)-glucosammonium potassium tetrathiocyanatocobaltate(II) dihydrate, K(C6H14NO5)[Co(NCS)4]·2H2O or (GlcNH)(K)[Co(NCS)4]·2H2O, has been obtained as a side product of an incomplete salt metathesis reaction of d-(+)-glucosamine hydrochloride (GlcN·HCl) and K2[Co(NCS)4]. The asymmetric unit contains a d-(+)-glucosammonium cation, a potassium cation, a tetraisothiocyanatocobalt(II) complex anion and two water molecules. The water molecules coordinate to the potassium cation, which is further coordinated via three short K+⋯SCN− contacts involving three [Co(NCS)4]2− complex anions and via three O atoms of two d-(+)-glucosammonium cations, leading to an overall eightfold coordination around the potassium cation. Hydrogen-bonding interactions between the building blocks consolidate the three-dimensional arrangement. Full Article text
2 5,10-Dihydroindeno[2,1-a]indene By scripts.iucr.org Published On :: 2019-08-30 The title compound, C16H12, crystallizes with four half molecules in the asymmetric unit, each of which is located on a crystallographic centre of inversion. The molecules are essentially planar. The crystal studied was a non-merohedral twin. Full Article text
2 Bis(μ2-benzoato-κ2O,O')bis(benzoato-κO)bis(ethanol-κO)bis(μ3-hydroxido)hexakis(μ-pyrazolato-κ2N,N')hexacopper(II) ethanol disolvate By scripts.iucr.org Published On :: 2019-09-03 Trinuclear copper–pyrazolate entities are present in various Cu-based enzymes and nanojar supramolecular arrangements. The reaction of copper(II) chloride with pyrazole (pzH) and sodium benzoate (benzNa) assisted by microwave radiation afforded a neutral centrosymmetric hexanuclear copper(II) complex, [Cu6(C7H5O2)4(OH)2(C3H3N2)6(C2H5OH)2]·2C2H5OH. Half a molecule is present in the asymmetric unit that comprises a [Cu3(μ3-OH)(pz)3]2+ core with the copper(II) atoms arranged in an irregular triangle. The three copper(II) atoms are bridged by an O atom of the central hydroxyl group and by three bridging pyrazolate ligands on each of the sides. The carboxylate groups show a chelating mode to one and a bridging syn,syn mode to the other two CuII atoms. The coordination environment of one CuII atom is square-planar while it is distorted square-pyramidal for the other two. Two ethanol molecules are present in the asymmetric unit, one binding to one of the CuII atoms, one as a solvent molecule. In the crystal, stabilization arises from intermolecular O—H⋯O hydrogen-bonding interactions. Full Article text
2 3-(3,5-Dichlorophenyl)benzene-1,2-diol By scripts.iucr.org Published On :: 2019-09-06 The title structure, C12H8Cl2O2, is a putative metabolite of 3,5-dichlorobiphenyl (PCB 14). The dihedral angle between the two benzene rings of the title compounds is 58.86 (4)°. In the crystal, it displays intra- and intermolecular O—H⋯O hydrogen bonding and intermolecular O—H⋯Cl hydrogen⋯chlorine interactions. The intermolecular interactions form a two-dimensional network parallel to (010). Full Article text
2 [SP-4-2]-(Acetonitrile-κN)chlorido[2-(4,6-diphenylpyridin-2-yl)phenyl-κ2C1,N]platinum(II) By scripts.iucr.org Published On :: 2019-09-20 The synthesis and crystal structure of the title PtII complex, [Pt(C23H16N)Cl(CH3CN)], based on the C,N-chelating 2,4,6-triphenylpyridine as the primary ligand, is described. The central PtII atom is in a distorted square-planar coordination environment. In the crystal, molecules are arranged via a metallophilic interaction between platinum atoms with a Pt⋯Pt contact of 7.052 (2) Å. In addition, a π–π interaction occurs. Full Article text
2 1:1 Co-crystal of 3-ethyl-4-methyl-3-pyrrolin-2-one and 3-ethyl-4-methyl-3-pyrroline-2,5-dione By scripts.iucr.org Published On :: 2019-09-10 Crystallization from a 20-year-old commercial source of 3-ethyl-4-methyl-3-pyrrolin-2-one afforded 1:1 co-crystals of this compound (C7H11NO) with its oxidized derivative, 3-ethyl-4-methyl-3-pyrroline-2,5-dione (C7H9NO2). The compound crystallizes in the space group Poverline{1}, with two molecules of each species in the asymmetric unit. These four molecules form a hydrogen-bonded tetramer with a dimer of 3-ethyl-4-methyl-3-pyrrolin-2-one as the core flanked by one molecule of the dione on each side. Full Article text
2 7-{3-Ethoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl}-5,6,8,9-tetrahydrodibenzo[c,h]acridine By scripts.iucr.org Published On :: 2019-09-06 In the title compound, C34H35NO4, the dihedral angle between the pyridine ring and attached benzene ring is 79.17 (8)°. The methoxyethoxy–ethoxy side chain is disordered over two orientations in a 0.732 (7):0.268 (7) ratio. In the crystal, very weak C—H⋯N and C—H⋯O interactions link the molecules. Full Article text
2 N,N,N-Trimethyl-1-[4-(pyridin-2-yl)phenyl]methanaminium hexafluoridophosphate By scripts.iucr.org Published On :: 2019-09-06 In the cation of the title molecular salt, C15H19N2+·PF6−, the dihedral angle between the benzene and pyridine rings is 38.21 (10)°. In the crystal, weak C—H⋯F interactions arising from methyl and methylene groups adjacent to the quaternary N atom generate (001) sheets. Full Article text
2 3,4',5,5'-Tetramethoxy-2'-methylbiphenyl-4-ol By scripts.iucr.org Published On :: 2019-09-06 The asymmetric unit of the title compound, C17H20O5, contains two independent molecules, A and B, with similar geometries [dihedral angles between the phenyl rings = 56.19 (8) and 54.98 (7)°, respectively]. Intramolecular O—H⋯O hydrogen bonds occur in both molecules. In the crystal, the A molecules form [1overline{1}0] chains linked by O—H⋯O hydrogen bonds from the hydroxyl group to one of the methoxy O atoms. The B molecules form O—H⋯O hydrogen bonds to the hydroxyl O atoms of the A molecules and thus act as fixed spacers between the chains of molecule A. Some weak C—H⋯O contacts are also present. Full Article text
2 Synthesis and crystal structure of [Cs([2.2.2]crypt)]2[Mo(CO)5] By scripts.iucr.org Published On :: 2019-09-12 Reduction of the heteroleptic metal carbonyl complex Mo(CO)3(η5-Cp)H with the metallic salt Cs5Bi4 in the presence of [2.2.2]crypt (= 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane) in liquid ammonia led to single crystals of bis[(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)caesium] pentacarbonylmolybdate, [Cs(C18H36N2O6)]2[Mo(CO)5] or [Cs([2.2.2]crypt)]2[Mo(CO)5]. The twofold negatively charged anionic complex corresponds to the 18 valence electron rule. It consists of an Mo atom coordinated by five carbonyl ligands in a shape intermediate between trigonal–bipyramidal and square-pyramidal. The Mo—C distances range from 1.961 (3) to 2.017 (3) Å, and the C≡O distances from 1.164 (3) to 1.180 (4) Å. Full Article text
2 Poly[di(μ2-2-hydroxypropanoato)cadmium] By scripts.iucr.org Published On :: 2019-09-10 The asymmetric unit of the title inorganic–organic salt, poly[di(μ2-2-hydroxypropanoato)cadmium], [Cd(C3H5O3)2]n or [Cd(Hlac)2]n (H2lac = 2-hydroxypropanoic acid), comprises of a cadmium cation and two 2-hydroxypropanoate anions. The cadmium cation exhibits a distorted pentagonal–bipyramidal coordination environment defined by the hydroxy and carbonyl O atoms of the 2-hydroxypropanoate anions. The coordination mode leads to the formation of layers extending parallel to (010). O—H⋯O hydrogen bonding between the hydroxy and carbonyl groups stabilizes the structure packing. Full Article text