ir The first X-ray diffraction measurements on Mars By journals.iucr.org Published On :: The X-ray diffraction/X-ray fluorescence instrument CheMin on the Curiosity rover is a shoebox-sized device using transmission geometry and an energy-discriminating CCD detector. The instrument has returned the first X-ray diffraction data for soil and drilled samples from Mars outcrops, revealing a suite of primary basaltic minerals, amorphous components and varied hydrous alteration products including phyllosilicates. Full Article text
ir True and magnetic north to synch at Greenwich for first time in 360 years - New Atlas By newatlas.com Published On :: Tue, 03 Sep 2019 02:35:17 GMT True and magnetic north to synch at Greenwich for first time in 360 years New Atlas Full Article
ir Biggest tremor on record at Little Plumpton site forces halt to fracking in Lancashire - Lancashire Evening Post By www.lep.co.uk Published On :: Tue, 11 Dec 2018 08:00:00 GMT Biggest tremor on record at Little Plumpton site forces halt to fracking in Lancashire Lancashire Evening Post Full Article
ir 151 homes for Keyworth recommended for approval by council - West Bridgford Wire By westbridgfordwire.com Published On :: Thu, 23 May 2019 07:00:00 GMT 151 homes for Keyworth recommended for approval by council West Bridgford Wire Full Article
ir Decision day looms over Ellesmere Port shale gas plan - Cheshire Live By www.cheshire-live.co.uk Published On :: Fri, 24 Jan 2020 08:00:00 GMT Decision day looms over Ellesmere Port shale gas plan Cheshire Live Full Article
ir True North to align with Magnetic North at Greenwich for first time in 360 years - Telegraph.co.uk By www.telegraph.co.uk Published On :: Fri, 30 Aug 2019 07:00:00 GMT True North to align with Magnetic North at Greenwich for first time in 360 years Telegraph.co.uk Full Article
ir Expert confirms true impact of earthquakes in Devon and Cornwall - Devon Live By www.devonlive.com Published On :: Sat, 07 Dec 2019 08:00:00 GMT Expert confirms true impact of earthquakes in Devon and Cornwall Devon Live Full Article
ir Coronavirus shock: Pandemic lockdowns have changed how the planet SOUNDS and vibrates - Express.co.uk By www.express.co.uk Published On :: Wed, 01 Apr 2020 07:00:00 GMT Coronavirus shock: Pandemic lockdowns have changed how the planet SOUNDS and vibrates Express.co.uk Full Article
ir Did the quake shake you? Earth tremor felt in Shropshire - shropshirestar.com By www.shropshirestar.com Published On :: Mon, 14 Oct 2019 07:00:00 GMT Did the quake shake you? Earth tremor felt in Shropshire shropshirestar.com Full Article
ir Northampton's first ever earthquake...but did anyone even notice? - Northampton Chronicle and Echo By www.northamptonchron.co.uk Published On :: Mon, 03 Feb 2020 08:00:00 GMT Northampton's first ever earthquake...but did anyone even notice? Northampton Chronicle and Echo Full Article
ir Small earthquake recorded in Stirling on Christmas Day - Daily Record By www.dailyrecord.co.uk Published On :: Thu, 02 Jan 2020 12:34:01 GMT Small earthquake recorded in Stirling on Christmas Day Daily Record Full Article
ir Largest tremor yet detected at Lancashire fracking site - ITV News By www.itv.com Published On :: Mon, 26 Aug 2019 07:00:00 GMT Largest tremor yet detected at Lancashire fracking site ITV News Full Article
ir British Geological Survey submits application for geoenergy observatory in Cheshire - ThinkGeoEnergy By www.thinkgeoenergy.com Published On :: Fri, 04 Jan 2019 08:00:00 GMT British Geological Survey submits application for geoenergy observatory in Cheshire ThinkGeoEnergy Full Article
ir Green light for Cheshire geothermal energy research - BBC News By www.bbc.co.uk Published On :: Tue, 09 Jul 2019 07:00:00 GMT Green light for Cheshire geothermal energy research BBC News Full Article
ir Houses 'rattled' as minor earthquakes shake Shropshire - BBC News By www.bbc.co.uk Published On :: Tue, 15 Oct 2019 07:00:00 GMT Houses 'rattled' as minor earthquakes shake Shropshire BBC News Full Article
ir Geoenergy Observatory to go ahead in Cheshire - The Engineer By www.theengineer.co.uk Published On :: Mon, 08 Jul 2019 07:00:00 GMT Geoenergy Observatory to go ahead in Cheshire The Engineer Full Article
ir Minor earthquake hits Cheshire - Cheshire Live By www.cheshire-live.co.uk Published On :: Wed, 28 Aug 2019 07:00:00 GMT Minor earthquake hits Cheshire Cheshire Live Full Article
ir Second earthquake recorded this year in Northamptonshire - Northampton Chronicle and Echo By www.northamptonchron.co.uk Published On :: Sat, 04 Apr 2020 07:00:00 GMT Second earthquake recorded this year in Northamptonshire Northampton Chronicle and Echo Full Article
ir Honorary doctorate for new BGS director - Agg-Net By www.agg-net.com Published On :: Tue, 04 Feb 2020 08:00:00 GMT Honorary doctorate for new BGS director Agg-Net Full Article
ir Reports of an earthquake felt in Leicestershire | Central - ITV News - ITV News By www.itv.com Published On :: Thu, 03 Oct 2019 07:00:00 GMT Reports of an earthquake felt in Leicestershire | Central - ITV News ITV News Full Article
ir BGS appoints new director - Agg-Net By www.agg-net.com Published On :: Thu, 04 Jul 2019 07:00:00 GMT BGS appoints new director Agg-Net Full Article
ir Coronavirus: Is lockdown an opportunity for scientific research? - sciencefocus.com By www.sciencefocus.com Published On :: Fri, 08 May 2020 07:00:00 GMT Coronavirus: Is lockdown an opportunity for scientific research? sciencefocus.com Full Article
ir Snowdonia earthquake confirmed by British Geological Survey - Daily Post By www.dailypost.co.uk Published On :: Mon, 09 Sep 2019 16:51:30 GMT Snowdonia earthquake confirmed by British Geological Survey Daily Post Full Article
ir Kendalian Dr Kent Brooks trained new director of British Geological Survey - The Westmorland Gazette By www.thewestmorlandgazette.co.uk Published On :: Fri, 19 Jul 2019 07:00:00 GMT Kendalian Dr Kent Brooks trained new director of British Geological Survey The Westmorland Gazette Full Article
ir Fracking firm Cuadrilla signs secret deal with geological agency to 'destroy confidential documents' - iNews By inews.co.uk Published On :: Fri, 23 Aug 2019 21:07:09 GMT Fracking firm Cuadrilla signs secret deal with geological agency to 'destroy confidential documents' iNews Full Article
ir Riddle of 'bang' in Birmingham intensifies as British Geological Survey issue statement - Birmingham Live By www.birminghammail.co.uk Published On :: Tue, 19 Nov 2019 21:52:31 GMT Riddle of 'bang' in Birmingham intensifies as British Geological Survey issue statement Birmingham Live Full Article
ir Coronavirus: the week explained - 10 April - The Guardian By www.theguardian.com Published On :: Fri, 10 Apr 2020 11:11:36 GMT Coronavirus: the week explained - 10 April The Guardian Full Article
ir Explained: How coronavirus lockdown reduced Earth’s seismic noise levels - The Indian Express By indianexpress.com Published On :: Sun, 12 Apr 2020 18:31:06 GMT Explained: How coronavirus lockdown reduced Earth’s seismic noise levels The Indian Express Full Article
ir Why the UK's streets have turned silent during coronavirus lockdown - Express.co.uk By www.express.co.uk Published On :: Wed, 29 Apr 2020 07:00:00 GMT Why the UK's streets have turned silent during coronavirus lockdown Express.co.uk Full Article
ir 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
ir The crystal structure of the heme d1 biosynthesis-associated small c-type cytochrome NirC reveals mixed oligomeric states in crystallo By journals.iucr.org Published On :: The crystal structure of the c-type cytochrome NirC from Pseudomonas aeruginosa has been determined and reveals the simultaneous presence of monomers and 3D domain-swapped dimers in the same asymmetric unit. Full Article text
ir Crystal structure of bis(1-ethyl-1H-imidazole-κN3)(meso-tetramesitylporphyrinato-κ4N,N',N'',N''')iron(III) perchlorate chlorobenzene sesquisolvate By scripts.iucr.org Published On :: 2019-05-31 In the complex cation of title compound, [Fe(C56H52N4)(C5H8N2)2]ClO4·1.5C6H5Cl, the ironIII atom is coordinated in a distorted octahedral manner by four pyrrole N atoms of the porphyrin ring system in the equatorial plane, and by two N atoms of the 1-ethylimidazole ligands in the axial sites. A disordered perchlorate anion and one and a half chlorobenzene solvent molecules are also present. The cationic complex exhibits a highly ruffled porphyrin core. The average Fe—Np (Np is a porphyrin N atom) bond length is 1.988 (5), and the axial Fe—NIm (NIm is an imidazole N atom) bond lengths are 1.962 (3) and 1.976 (3) Å. The two 1-ethylimidazole ligands are inclined to each other by a dihedral angle of 68.62 (16)°. The dihedral angles between the 1-ethylimidazole planes and the planes of the closest Fe—Np vector are 28.52 (18) and 43.57 (13)°. Intermolecular C—H⋯Cl interactions are observed. Full Article text
ir (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
ir 9α-Hydroxy-4,8-dimethyl-3'-phenyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one-12-spiro-5'-isoxazole monohydrate By scripts.iucr.org Published On :: 2019-10-29 In the title compound, C22H25NO5·H2O, the ten-membered ring displays an approximate chair–chair conformation, whereas the five-membered furan ring has an envelope conformation, with the C atom of the methine group adjacent to the spiro C atom as the flap. The isoxazole ring is almost planar and its plane is slightly inclined to the plane of the attached phenyl ring. The mean plane of the furan ring is nearly perpendicular to that of the isoxazole ring, as indicated by the dihedral angle between them of 89.39 (12)°. In the crystal, the organic molecules are linked into [010] chains by O—H⋯O hydrogen bonds. The water molecule forms O—H⋯O and O—H⋯N hydrogen bonds and a weak C—H⋯O interaction is also observed. Together, these lead to a three-dimensional network. Full Article text
ir [4-(4-Methoxyphenyl)-8-oxo-3-(phenylselanyl)spiro[4.5]deca-3,6,9-trien-2-yl]methylcyanamide By scripts.iucr.org Published On :: 2020-01-28 The title compound, C25H22N2O2Se, crystallizes in the space group P21/c with one molecule in the asymmetric unit. The compound was synthesized by the addition of phenylselenyl bromide to a cyanamide. The phenylselenyl portion and the cyano group, as well as the ketone functional group in the cyclohexa-2,5-dien-1-one portion of the structure, are disordered, with occupancy factors of 0.555 (14) and 0.445 (14). Full Article text
ir Crystal structure of pirfenidone (5-methyl-1-phenyl-1H-pyridin-2-one): an active pharmaceutical ingredient (API) By scripts.iucr.org Published On :: 2019-06-11 The crystal structure of pirfenidone, C12H11NO [alternative name: 5-methyl-1-phenylpyridin-2(1H)-one], an active pharmaceutical ingredient (API) approved in Europe and Japan for the treatment of Idiopathic pulmonary fibrosis (IPF), is reported here for the first time. It was crystallized from toluene by the temperature gradient technique, and crystallizes in the chiral monoclinic space group P21. The phenyl and pyridone rings are inclined to each other by 50.30 (11)°. In the crystal, molecules are linked by C–H⋯O hydrogen bonds involving the same acceptor atom, forming undulating layers lying parallel to the ab plane. Full Article text
ir Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate By scripts.iucr.org Published On :: 2019-05-10 This work presents the synthesis and structural characterization of [4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile, a phthalonitrile derivative carrying a benzimidazole moiety. The compound crystallizes as its dimethyl sulfoxide monosolvate, C21H12N4O·(CH3)2SO. The dihedral angle between the two fused rings in the heterocyclic ring system is 2.11 (1)°, while the phenyl ring attached to the imidazole moiety is inclined by 20.7 (1)° to the latter. In the crystal structure, adjacent molecules are connected by pairs of weak intermolecular C—H⋯N hydrogen bonds into inversion dimers. N—H⋯O and C—H⋯O hydrogen bonds with R21(7) graph-set motifs are also formed between the organic molecule and the disordered dimethyl sulfoxide solvent [occupancy ratio of 0.623 (5):0.377 (5) for the two sites of the sulfur atom]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the crystalline state. Full Article text
ir Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate By scripts.iucr.org Published On :: 2019-05-14 The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis. Full Article text
ir Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1E,4E)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one By scripts.iucr.org Published On :: 2019-05-10 In the title bischalcone, C17H12Br2O, the olefinic double bonds are almost coplanar with their attached 4-bromophenyl rings [torsion angles = −10.2 (4) and −6.2 (4)°], while the carbonyl double bond is in an s-trans conformation with with respect to one of the C=C bonds and an s-cis conformation with respect to the other [C=C—C=O = 160.7 (3) and −15.2 (4)°, respectively]. The dihedral angle between the 4-bromophenyl rings is 51.56 (2)°. In the crystal, molecules are linked into a zigzag chain propagating along [001] by weak C—H⋯π interactions. The conformations of related bischalcones are surveyed and a Hirshfeld surface analysis is used to investigate and quantify the intermolecular contacts. Full Article text
ir N-[2-(Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis By scripts.iucr.org Published On :: 2019-05-10 The title molecule, C11H8F3NO3, adopts a cis configuration across the –C=C– double bond in the side chain and the dihedral angle between the phenyl ring and side chain is 47.35 (1)°. The –COOH group adopts a syn conformation (O=C—O—H = 0°), unlike the anti conformation observed in related maleamic acids. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds are connected via N—H⋯O hydrogen bonds and C—H⋯O interactions into (100) sheets, which are cross-linked by another C—H⋯O interaction to result in a three-dimensional network. The Hirshfeld surface fingerprint plots show that the highest contribution to surface contacts arises from O⋯H/H⋯O contacts (26.5%) followed by H⋯F/F⋯H (23.4%) and H⋯H (17.3%). Full Article text
ir Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-14 The title compound, C15H15NO2, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, with the two phenyl rings twisted relative to each other by 9.60 (18)°. There is an intramolecular N—H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, pairs of O—H⋯O hydrogen bonds link adjacent molecules into inversion dimers with an R22(18) ring motif. The dimers are linked by very weak π–π interactions, forming layers parallel to (overline{2}01). Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions, indicating that the most important contributions for the crystal packing are from H⋯H (55.2%), C⋯H/H⋯C (22.3%) and O⋯H/H⋯O (13.6%) interactions. Full Article text
ir Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde) and 4,4'-{[(1,4-phenylenebis(methylene)]bis(oxy)}bis( By scripts.iucr.org Published On :: 2019-05-24 The title compounds, C24H22O6 (I) and C24H22O6 (II), each crystallize with half a molecule in the asymmetric unit. The whole molecule of compound (I) is generated by twofold rotation symmetry, the twofold axis bisecting the central benzene ring. The whole molecule of compound (II) is generated by inversion symmetry, the central benzene ring being located on an inversion center. In (I), the outer benzene rings are inclined to each other by 59.96 (10)° and by 36.74 (9)° to the central benzene ring. The corresponding dihedral angles in (II) are 0.0 and 89.87 (12)°. In the crystal of (I), molecules are linked by C—H⋯O hydrogen bonds and C—H⋯π interactions, forming ribbons propagating along the [10overline{1}] direction. In the crystal of (II), molecules are linked by C—H⋯O hydrogen bonds, forming a supramolecular framework. The Hirshfeld surface analyses indicate that for both compounds the H⋯H contacts are the most significant, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts. Full Article text
ir Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-17 The title compound, C14H12N2O4, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, the rings making a dihedral angle of 4.99 (7)°. The molecular structure is stabilized by an intramolecular N—H⋯O hydrogen bond forming an S(6) ring motif. In the crystal, inversion-related molecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with an R22(18) ring motif. The dimers are linked by pairs of C—H⋯O contacts with an R22(10) ring motif, forming ribbons extended along the [2overline{1}0] direction. Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (33.9%), O⋯H/H⋯O (29.8%) and C⋯H/H⋯C (17.3%) interactions. Full Article text
ir 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry By scripts.iucr.org Published On :: 2019-05-17 The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromophenyl)sulfanyl, benzaldehyde and methoxy residues: crystal symmetry generates a racemic mixture. A twist in the molecule is evident about the methine-C—C(carbonyl) bond as evidenced by the O—C—C—O torsion angle of −20.8 (7)°. The dihedral angle between the bromobenzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supramolecular chains as a result of methyl- and methine-C—H⋯O(carbonyl) interactions. The chains assemble into a three-dimensional architecture without directional interactions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent interaction plots and interaction energy calculations. These point to the importance of weaker H⋯H and C—H⋯C interactions in the consolidation of the structure. Full Article text
ir Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide By scripts.iucr.org Published On :: 2019-05-21 A new polymorph of the title compound, C10H13NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenylbutyramide were grown from water–acetonitrile solution in 1:1 volume ratio [Khrustalev et al. (2014). Cryst. Growth Des. 14, 3360–3369]. While the previously reported racemic and enantiopure forms of the title compound adopt very similar supramolecular structures (hydrogen-bonded ribbons), the new racemic polymorph is stabilized by a single N—H⋯O hydrogen bond that links molecules into chains along the c-axis direction with an antiparallel (centrosymmetric) packing in the crystal. Hirshfeld molecular surface analysis was employed to compare the intermolecular interactions in the polymorphs of the title compound. Full Article text
ir Hirshfeld surface analysis and crystal structure of N-(2-methoxyphenyl)acetamide By scripts.iucr.org Published On :: 2019-05-21 The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzylidene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles of −2.5 (3) and 176.54 (19)°, respectively. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (53.9%), C⋯H/H⋯C (21.4%), O⋯H/H⋯O (21.4%) and N⋯H/H⋯N (1.7%) interactions. Full Article text
ir Crystal structure and Hirshfeld surface analysis of tris(2,2'-bipyridine)nickel(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide) dihydrate By scripts.iucr.org Published On :: 2019-05-24 The title compound, [Ni(C10H8N2)3](C9H5N4O)2·2H2O, crystallizes as a racemic mixture in the monoclinic space group C2/c. In the crystal, the 1,1,3,3-tetracyano-2-ethoxypropenide anions and the water molecules are linked by O—H⋯N hydrogen bonds, forming chains running along the [010] direction. The bpy ligands of the cation are linked to the chain via C—H⋯π(cation) interactions involving the CH3 group. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots. Full Article text
ir Crystal structure of 7,8,15,16,17-pentathiadispiro[5.2.59.36]heptadecane By scripts.iucr.org Published On :: 2019-05-24 The title compound, C12H20S5, crystallizes in the monoclinic space group P21/c with four molecules in the unit cell. In the crystal, the asymmetric unit comprises the entire molecule with the three cyclic moieties arranged in a line. The molecules in the unit cell pack in a parallel fashion, with their longitudinal axes arranged along a uniform direction. The packing is stabilized by the one-dimensional propagation of non-classical hydrogen-bonding contacts between the central sulfur atom of the S3 fragment and the C—H of a cyclohexyl group from a glide-related molecule [C⋯S = 3.787 (2) Å]. Full Article text
ir Crystal structure and Hirshfeld surface analysis of ethyl 2-[5-(3-chlorobenzyl)-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl]acetate By scripts.iucr.org Published On :: 2019-05-24 The title pyridazinone derivative, C21H19ClN2O3, is not planar. The unsubstituted phenyl ring and the pyridazine ring are inclined to each other, making a dihedral angle of 17.41 (13)° whereas the Cl-substituted phenyl ring is nearly orthogonal to the pyridazine ring [88.19 (13)°]. In the crystal, C—H⋯O hydrogen bonds generate dimers with R22(10) and R22(24) ring motifs which are linked by C—H⋯O interactions, forming chains extending parallel to the c-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most significant contributions to the crystal packing are from H⋯H (44.5%), C⋯H/H⋯C (18.5%), H⋯O/H⋯O (15.6%), Cl⋯H/H⋯Cl (10.6%) and C⋯C (2.8%) contacts. Full Article text
ir Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate By scripts.iucr.org Published On :: 2019-05-31 In the title quinoline derivative, C14H14ClNO3, there is an intramolecular C—H⋯O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface. Full Article text