Showing papers in "Acta Crystallographica Section E-structure Reports Online in 2008"
TL;DR: The redetermined structure of 1,3,5-trinitro-1,3-5-triazacyclohexane, C3H6N6O6, at 90 (2) K has orthorhombic (Pbca) symmetry and is of interest with respect to energetic compounds.
Abstract: The redetermined structure of 1,3,5-trinitro-1,3,5-triazacyclohexane, C3H6N6O6, at 90 (2) K has orthorhombic (Pbca) symmetry. It is of interest with respect to energetic compounds. The structure was originally investigated through X-ray diffraction by Hultgren [(1936). J. Chem. Phys. 4, 84]. Later X-ray investigations were completed by McCrone [(1950). Anal. Chem. 22, 954–955] and Harris, Reed & Gluyas [(1959). AFOSR-TR-59-165 Ohio State University Research Foundation, Columbus, Ohio, USA]. A single-crystal neutron diffraction study was performed by Choi & Prince [(1972). Acta Cryst. B28, 2857–2862] to ascertain the H-atom positions, which had not been defined by the earlier X-ray diffraction studies. All previous studies were performed at or near room temperature. The structure provided is the α polymorph of the title compound. The ring atoms are arranged in the chair conformation with two nitro groups occupying pseudo-equatorial positions and the remaining nitro group is axial. The crystal packing is stabilized by close intramolecular interactions from one H atom in each methylene group to O atoms of adjacent nitro groups, ranging from 2.251 to 2.593 A.
54 citations
TL;DR: In the title compound, C14H10ClN3O3·H2O, the benzohydrazide group is not planar and the molecule exists in a cis configuration with respect to the methylidene unit.
Abstract: In the title compound, C14H10ClN3O3·H2O, the benzohydrazide group is not planar and the molecule exists in a cis configuration with respect to the methylidene unit. The dihedral angle between the two substituted benzene rings is 38.7 (3)°. In the crystal structure, molecules are linked by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds into a two-dimensional network parallel to the (100) plane. The crystal structure is further stabilized by weak C—H⋯O interactions.
39 citations
TL;DR: In the title compound, C16H16ClN3O·H2O, the dihedral angle between the two aromatic rings is 44.58 (11)° and the N atom of the dimethylamino group adopts a pyramidal configuration.
Abstract: In the title compound, C16H16ClN3O·H2O, the dihedral angle between the two aromatic rings is 44.58 (11)°. The N atom of the dimethylamino group adopts a pyramidal configuration. In the crystal structure, molecules are linked into a two-dimensional network parallel to the (001) plane by intermolecular N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds involving the water molecule and C—H⋯Cl hydrogen bonds. In addition, C—H⋯π interactions are observed.
33 citations
TL;DR: The molecule of the title compound, C26H20O4, is located on a twofold rotation axis and the two benzoyl groups are situated in an anti orientation.
Abstract: The molecule of the title compound, C26H20O4, is located on a twofold rotation axis. The two benzoyl groups are situated in an anti orientation. The dihedral angle between the mean planes of the phenyl ring and the naphthalene ring system is 80.25 (6)°. The phenyl and carbonyl groups in each benzoyl group are almost coplanar. The molecular packing is stabilized by weak C—H⋯O hydrogen bonds and a π–π stacking interaction between the phenyl rings [centroid–centroid and interplanar distances of 3.6383 (10) and 3.294 A, respectively].
28 citations
TL;DR: The title compound, C14H11BrN2O2, was synthesized by the reaction of 4-hydroxybenzaldehyde with an equimolar quantity of 3-bromobenzohydrazide in methanol.
Abstract: The title compound, C14H11BrN2O2, was synthesized by the reaction of 4-hydroxybenzaldehyde with an equimolar quantity of 3-bromobenzohydrazide in methanol. The dihedral angle between the two benzene rings is 40.1 (2)°. In the crystal structure, molecules are linked through intermolecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds to form a three-dimensional network.
24 citations
TL;DR: The title compound, C21H20N4, is a bidentate Schiff base ligand that forms an S(5) ring motif and is controlled by C—H⋯π and π–π interactions.
Abstract: The title compound, C21H20N4, is a bidentate Schiff base ligand. An intramolecular C—H⋯N hydrogen bond forms a five-membered ring, producing an S(5) ring motif. The cyano and imino [–C(H2)—N=C–] functional groups are coplanar with the benzene ring in each half of the molecule. The packing of the molecules is controlled by C—H⋯π and π–π interactions [centroid-to-centroid distance = 3.6944 (8) A].
23 citations
TL;DR: In this article, the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from the 4,4′-dimethyl-2,2′-bipyridine ligand and by two I atoms.
Abstract: In the molecule of the title compound, [HgI2(C12H12N2)], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from the 4,4′-dimethyl-2,2′-bipyridine ligand and by two I atoms. There is a π–π contact between the pyridine rings [centroid–centroid distance = 3.775 (6) A].
22 citations
TL;DR: In the title compound, C16H15NO3S, the plane of the phenyl ring forms a dihedral angle of 80.37 (8)° with the indole ring system.
Abstract: In the title compound, C16H15NO3S, the plane of the phenyl ring forms a dihedral angle of 80.37 (8)° with the indole ring system. The crystal packing is stabilized by weak O—H⋯O hydrogen bonds which link the molecules into infinite chains along the a axis of the crystal.
21 citations
TL;DR: In this paper, an intermolecular C-H⋯O hydrogen bond is formed between an H atom of the 4-chloro-phenyl group and the O atom of one methoxy group, forming a zigzag chain along the a axis.
Abstract: In the title compound, C19H15ClO3, the dihedral angle between the naphthalene ring system and the benzene ring is 72.06 (7)°. The 4-chlorophenyl group and the carbonyl group are almost coplanar. An intermolecular C—H⋯O hydrogen bond is formed between an H atom of the 4-chlorophenyl group and the O atom of one methoxy group, forming a zigzag chain along the a axis.
20 citations
TL;DR: In this paper, the benzothia-zine ring adopts an envelope conformation and an intra-molecular N-H⋯O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation.
Abstract: In the molecule of the title compound, C10H9NO6S·H2O, the benzothiazine ring adopts an envelope conformation. An intramolecular N—H⋯O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, intermolecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds link the molecules to form a three-dimensional network. There is a π–π contact between the benzene rings [centroid–centroid distance = 3.972 (2) A].
20 citations
TL;DR: In this article, the title compound, C15H15N3O, was obtained from a condensation reaction of benzohydrazide and 1-(4-amino-phenyl)ethanone.
Abstract: Crystals of the title compound, C15H15N3O, were obtained from a condensation reaction of benzohydrazide and 1-(4-aminophenyl)ethanone. The molecule assumes an E configuration with the aminophenyl and benzohydrazide units located on opposite sites of the C=N double bond. In the crystal structure, the benzene rings of the molecule are slightly twisted with respect to the central hydrazide, the dihedral angles being 18.22 (12) and 27.62 (12)°. The crystal structure contains intermolecular N—H⋯O and weak C—H⋯N hydrogen bonding.
TL;DR: In the crystal structure of the title compound, C14H11FN2O2, the F atom is disordered over four positions, on the two ortho positions of each ring, with occupancies of 0.287:0.213
Abstract: In the crystal structure of the title compound, C14H11FN2O2, the molecule is centrosymmetric. The F atom is disordered over four positions, on the two ortho positions of each ring, with occupancies of 0.287:0.213 (5). In the crystal structure, molecules are linked by intermolecular N—H⋯O and C—H⋯O hydrogen bonds.
TL;DR: The title compound, C22H18N4O2S2, was characterized by 1H and 13C NMR, solid-state IR spectroscopy and X-ray crystallographic techniques and reveals that the twisting modes of the two side arms are different.
Abstract: The title compound, C22H18N4O2S2, was characterized by 1H and 13C NMR, solid-state IR spectroscopy and X-ray crystallographic techniques. The crystal structure determination reveals that the twisting modes of the two side arms are different [C—N—C—O and C—N—C—N torsion angles = −1.2 (3) and 1.1 (3)°, respectively, in one arm and 24.1 (3) and −5.1 (3)°, respectively, in the other]. The crystal structure involves N—H⋯O and N—H⋯S hydrogen bonds.
TL;DR: In this article, the InIII atom is six-coordinated in a distorted octahedral configuration by two N atoms from the chelating 4,4′-dimethyl-2,2′-bipyridine ligand, one O atom from dimethyl sulfoxide and three Cl atoms.
Abstract: In the molecule of the title compound, [InCl3(C12H12N2)(C2H6OS)], the InIII atom is six-coordinated in a distorted octahedral configuration by two N atoms from the chelating 4,4′-dimethyl-2,2′-bipyridine ligand, one O atom from dimethyl sulfoxide and three Cl atoms. In the crystal structure, intermolecular C—H⋯Cl hydrogen bonds link the molecules into centrosymmetric dimers.
TL;DR: The molecule of the title Schiff base compound, C19H16N4, has crystallographic twofold rotation symmetry and the imino group is coplanar with the aromatic ring.
Abstract: The molecule of the title Schiff base compound, C19H16N4, has crystallographic twofold rotation symmetry. The imino group is coplanar with the aromatic ring. Within the molecule, the planar units are parallel, but extend in opposite directions from the central methylene bridge. The packing of the molecules is controlled by C—H⋯π interactions.
TL;DR: The title compound, C9H12N2O2S, is a useful precursor of a variety of modified sulfonamide molecules as discussed by the authors. But it cannot be used to synthesize new biologically active compounds.
Abstract: The title compound, C9H12N2O2S, is a useful precursor of a variety of modified sulfonamide molecules. Due to the importance of these molecules in biological systems (antibacterials, antidepressants and many other applications), there is a growing interest in the discovery of new biologically active compounds. In the title compound, the molecules are linked by N—H⋯O intermolecular hydrogen bonds involving the sulfonamide function to form an infinite two-dimensional network parallel to the (001) plane.
TL;DR: In the title compound, [Zr(C5H4F3O2)4]·C7H8, the Zr atom is in a square-antiprismatic coordination geometry that comprises four O,O′-bidentate trifluoroacetylacetonate ligands.
Abstract: Allard, B. (1976). J. Inorg. Nucl. Chem. 38, 2109–2115. Brandenburg, K. & Putz, H. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany. Bruker (1998). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Bruker (2004). SAINT-Plus (including XPREP). Bruker AXS Inc., Madison, Wisconsin, USA. Bruker (2005). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA. Calderazzo, F., Englert, U., Maichle-Mossmer, C., Marchetti, F., Pampaloni, G., Petroni, D., Pinzino, C., Strahle, J. & Tripepi, G. (1998). Inorg Chim. Acta, 270, 177–188. Clegg, W. (1987). Acta Cryst. C43, 789–791. Davis, A. R. & Einstein, F. W. B. (1978). Acta Cryst. B34, 2110–2115. Elder, M. (1969). Inorg. Chem. 8, 2103–2109. Kurat’eva, N. V., Baidina, I. A., Stabnikov, O. A. & Igumenov, I. K. (2007). J. Struct. Chem. 48, 513–522. Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Silverton, J. V. & Hoard, J. L. (1963). Inorg. Chem. 2, 243–249. Viljoen, J. A., Roodt, A. & Muller, A. J. (2008). Acta Cryst. E64, m838–m839. metal-organic compounds
TL;DR: The asymmetric unit of the title compound, C5H7N2+·C7H4NO4−· C7H5NO4, consists of an amino-pyridinium cation, a 4-nitro-benzoate anion and a neutral 4 -nitrobenzoic acid molcone.
Abstract: The asymmetric unit of the title compound, C5H7N2+·C7H4NO4−·C7H5NO4, consists of an aminopyridinium cation, a 4-nitrobenzoate anion and a neutral 4-nitrobenzoic acid molecule. The pyridine ring forms dihedral angles of 64.70 (5)° and 70.37 (5)°, respectively, with the benzene rings of 4-nitrobenzoic acid and 4-nitrobenzoate. In the crystal structure, the cations, anions and the neutral 4-nitrobenzoic acid molecules are linked by O—H⋯O and N—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (001). Adjacent networks are cross-linked via C—H⋯O hydrogen bonds and π–π stacking interactions [centroid–centroid distances 3.6339 (6) and 3.6566 (6) A].
TL;DR: Site-occupancy refinements based on diffraction data support the idea of a Tb deficiency on the A site (inducing O defects on the O2 position) and the crystallochemical formula of the investigated sample thus may be written as A(□0.04Tb0.96)BScO2.
Abstract: The crystal structure of terbium(III) scandate(III), with ideal formula TbScO(3), has been reported previously on the basis of powder diffraction data [Liferovich & Mitchell (2004 ▶). J. Solid State Chem.177, 2188-2197]. The current data were obtained from single crystals grown by the Czochralski method and show an improvement in the precision of the geometric parameters. Moreover, inductively coupled plasma optical emission spectrometry studies resulted in a nonstoichiometric composition of the title compound. Site-occupancy refinements based on diffraction data support the idea of a Tb deficiency on the A site (inducing O defects on the O2 position). The crystallochemical formula of the investigated sample thus may be written as (A)(□(0.04)Tb(0.96))(B)ScO(2.94). In the title compound, Tb occupies the eightfold-coordinated sites (site symmetry m) and Sc the centres of corner-sharing [ScO(6)] octa-hedra (site symmetry ). The mean bond lengths and site distortions fit well into the data of the remaining lanthanoid scandates in the series from DyScO(3) to NdScO(3). A linear structural evolution with the size of the lanthanoid from DyScO(3) to NdScO(3) can be predicted.
TL;DR: In this article, the authors describe the coordination geometry of ZnCl2(C18H18N2O) and Zwitterionic Schiff bases in a tetrahedral coordination geometry.
Abstract: In the mononuclear complex molecule of the title compond, [ZnCl2(C18H18N2O)2]·2C18H18N2O, the Zn atom, which lies on a twofold rotation axis, is coordinated by phenolate O atoms in a tetrahedral coordination geometry. The coordinated Schiff base uses its indole NH donor site to form a hydrogen bond to the negatively charged phenolate O atom of the uncoordinated zwitterionic Schiff base. There is an intramolecular N—H⋯O hydrogen bond in the coordinated and uncoordinated Schiff bases. The indole NH site of the uncoordinated Schiff base does not engage in a hydrogen-bond interaction. The CH2—CH2 group in the uncoordinated Schiff base is disordered equally over two positions.
TL;DR: The title compound, C18H13ClO3, has an intramolecular O—H⋯O=C hydrogen bond between the carbonyl group and the hydroxy substituent on the naphthalene ring system.
Abstract: The title compound, C18H13ClO3, has an intramolecular O—H⋯O=C hydrogen bond between the carbonyl group and the hydroxy substituent on the naphthalene ring system. The angle between the C=O bond plane and the naphthalene ring system is relatively small [20.96 (8)°]. The angle between the benzene ring and the carbonyl group is rather large [35.65 (9)°] compared to that in an analogous compound [3.43 (11)°] having a methoxy group instead of a hydroxy substituent.
TL;DR: The title compound, C16H17N3O2, was synthesized by the reaction of 4-dimethyl-amino-benzaldehyde with 3-hydroxy-benzoic acid hydrazide in methanol.
Abstract: The title compound, C16H17N3O2, was synthesized by the reaction of 4-dimethylaminobenzaldehyde with 3-hydroxybenzoic acid hydrazide in methanol. The dihedral angle between the two benzene rings in the molecule is 9.2 (2)°. In the crystal structure, molecules are linked through intermolecular O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds, forming layers parallel to the bc plane.
TL;DR: In the title coordination polymer, [CdI2(C12H12N2)]n, the Cd2+ ion lies on a twofold rotation axis: it is six-coordinated in a distorted cis-CdN2I4 octahedral geometry by two N atoms from a chelating 5,5′-dimethyl-2,2′-bipyridine ligands and four bridging iodide anions.
Abstract: In the title coordination polymer, [CdI2(C12H12N2)]n, the Cd2+ ion lies on a twofold rotation axis: it is six-coordinated in a distorted cis-CdN2I4 octahedral geometry by two N atoms from a chelating 5,5′-dimethyl-2,2′-bipyridine ligands and four bridging iodide anions. The bridging function of the iodide ions leads to a chain structure propagating in [001].
TL;DR: The title compound, sodium tetraborate decahydrate (mineral name: borax), Na2[B4O5(OH)4]·8H2O, has been studied previously using X-ray and neutron data and the O—H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study.
Abstract: The title compound, sodium tetraborate decahydrate (mineral name: borax), Na2[B4O5(OH)4]·8H2O, has been studied previously using X-ray [Morimoto (1956). Miner. J. 2, 1–18] and neutron [Levy & Lisensky (1978). Acta Cryst. B34, 3502–3510] diffraction data. The structure contains tetraborate anions [B4O5(OH)4]2− with twofold rotation symmetry, which form hydrogen-bonded chains, and [Na(H2O)6] octahedra that form zigzag chains [Na(H2O)4/2(H2O)2/1]. The O—H bond distances obtained from the present redetermination at 145 K are shorter than those in the neutron study by an average of 0.127 (19) A.
TL;DR: The title compound (systematic name: 1,2-dimethyl-6-methoxy-1,2,3,4-tetra-hydro-isoquinolin-7-ol), C12H17NO2, is a major alkaloid isolated from Hammada scoparia leaves as discussed by the authors.
Abstract: The title compound (systematic name: 1,2-dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol), C12H17NO2, is a major alkaloid isolated from Hammada scoparia leaves. It belongs to the isoquinoline family and it was characterized by NMR spectroscopy and X-ray crystallographic techniques. The absolute configuration could not be reliably determined. An intermolecular O—H⋯N hydrogen bond is present in the crystal structure.
TL;DR: The asymmetric unit of the title compound, [PtCl4(C12H12N2)], contains one half-molecule; a twofold rotation axis passes through the Pt atom and the mid-point of the C—C bond linking the two rings.
Abstract: The asymmetric unit of the title compound, [PtCl4(C12H12N2)], contains one half-molecule; a twofold rotation axis passes through the Pt atom and the mid-point of the C—C bond linking the two rings. The PtIV atom is six-coordinated in an octahedral configuration by two N atoms of the 4,4′-dimethyl-2,2′-bipyridine ligand and four terminal Cl atoms. In the crystal structure, there are weak π–π interactions between pyridine rings, with a centroid–centroid distance of 4.365 (3) A.
TL;DR: The title compound, C15H14N2O, was crystallized with two independent mol-ecules in the asymmetric unit as discussed by the authors, which are nonplanar and have an E configuration with respect to the C=N bond.
Abstract: The title compound, C15H14N2O, crystallized with two independent molecules in the asymmetric unit. Both molecules are non-planar and have an E configuration with respect to the C=N bond. The dihedral angles between the two benzene rings are 11.1 (2)° in one molecule and 12.40 (19)° in the other. In the crystal structure, the molecules are linked by N—H⋯O hydrogen bonds and weak C—H⋯O interactions into infinite one-dimensional chains along [1 0 0]. The crystal structure is further stabilized by N—H⋯O hydrogen bonds, weak C—H⋯O and very weak C—H⋯π interactions.
TL;DR: In this paper, the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from 5,5′-dimethyl-2,2′-bipyridine and two I atoms.
Abstract: In the molecule of the title compound, [HgI2(C12H12N2)], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from 5,5′-dimethyl-2,2′-bipyridine and two I atoms. There is a π–π contact between pyridine rings of adjacent molecules [centroid–centroid distance = 3.723 (5) A].
TL;DR: The title compound [Cu(C9H4N2O4)(H2O)5]·5H 2O, contains one crystallographically independent CuII atom and one 1H-benzimidazole-5,6-dicarboxylate (bdc) ligand, along with five coordinated and five uncoordinated water mol-ecules, giving an octahedral coordination geometry.
Abstract: The title compound, [Cu(C9H4N2O4)(H2O)5]·5H2O, contains one crystallographically independent CuII atom and one 1H-benzimidazole-5,6-dicarboxylate (bdc) ligand, along with five coordinated and five uncoordinated water molecules. The CuII atom is six-coordinated by one N atom from the bdc ligand and five O atoms from water molecules, giving an octahedral coordination geometry. Hydrogen bonds link the mononuclear complex and uncoordinated water molecules into a three-dimensional network.
TL;DR: The asymmetric unit of the title compound, [ZnCl2(C12H12N2]], contains two independent mol-ecules as discussed by the authors, and the ZnII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 5,5′-dimethyl-2,2′-bipyridine and two terminal Cl atoms.
Abstract: The asymmetric unit of the title compound, [ZnCl2(C12H12N2)], contains two independent molecules. The ZnII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 5,5′-dimethyl-2,2′-bipyridine and two terminal Cl atoms. In the crystal structure, intermolecular C—H⋯Cl hydrogen bonds link the molecules. There are C—H⋯π contacts between the methyl groups and the pyridine and five-membered rings containing ZnII atoms; π–π contacts also exist between the pyridine rings [centroid–centroid distances = 3.665 (5) and 3.674 (5) A].