Showing papers in "Acta Crystallographica Section E-structure Reports Online in 2010"
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TL;DR: Single crystals of the title compound, trisodium divanadium(III) tris(orthophosphate), were grown from a self-flux in the system Na4P2O7–NaVP2O8 and found that the two independent Na+ cations are located in channels with two different oxygen environments.
Abstract: Single crystals of the title compound, trisodium divanadium(III) tris(orthophosphate), were grown from a self-flux in the system Na4P2O7–NaVP2O7. Na3V2(PO4)3 belongs to the family of NASICON-related structures and is built up from isolated [VO6] octahedra (3. symmetry) and [PO4] tetrahedra (.2 symmetry) interlinked via corners to establish the framework anion [V2(PO4)3]3−. The two independent Na+ cations are partially occupied [site-occupancy factors = 0.805 (18) and 0.731 (7)] and are located in channels with two different oxygen environments, viz sixfold coordination for the first (\overline{3}. symmetry) and eightfold for the second (.2 symmetry) Na+ cation.
104 citations
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TL;DR: The carboxylic acid residue in the title compound, C6H4BrNO2, is twisted out of the plane of the other atoms, as indicated by the (Br)C-C−C−O carbon-carbon-yl torsion angle of −20.1°(9)° as mentioned in this paper.
Abstract: The carboxylic acid residue in the title compound, C6H4BrNO2, is twisted out of the plane of the other atoms, as indicated by the (Br)C—C—C—Ocarbonyl torsion angle of −20.1 (9)°. In the crystal, supramolecular chains mediated by O—H⋯N hydrogen bonds are formed with base vector [201] and C—H⋯O interactions reinforce the packing.
69 citations
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TL;DR: In the crystal structure of the title compound, {[MnNa(C6H4NO3)3]·H2O}n, the MnII cation is located on a threefold rotation axis and is chelated by three 2-oxidopyridinium-3-carboxylate (opc) anions in an octahedal coordination.
Abstract: In the crystal structure of the title compound, {[MnNa(C6H4NO3)3]·H2O}n, the MnII cation is located on a threefold rotation axis and is chelated by three 2-oxidopyridinium-3-carboxylate (opc) anions in an octahedal coordination. The NaI cation is located on a threefold rotation axis and is surrounded by six O atoms from three opc anions. The opc anions link the Mn and Na cations, forming a three-dimensional polymeric structure. The uncoordinated water molecule, located on a threefold rotation axis, is equally disordered over two sites. The three-dimensional network is consolidated by N—H⋯O hydrogen bonds.
54 citations
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TL;DR: The title compound, KZnB3O6 contains a remarkable [B6O12]6− group formed by two rings linked by edge-sharing BO4 tetrahedra, a feature that has only been observed previously under high pressure conditions.
Abstract: The title compound, KZnB3O6 contains a remarkable [B6O12]6− group (\overline{1} symmetry) formed by two rings linked by edge-sharing BO4 tetrahedra, a feature that has only been observed previously under high pressure conditions. These borate groups are connected through distorted ZnO4 tetrahedra in edge-shared pairs (\overline{1} symmetry), forming a three-dimensional network whose cavities are filled by K+ cations.
38 citations
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TL;DR: In the asymmetric unit of the title compound, C17H14F2N2O, there are three independent molecules (A, B and C) which differ slightly in the relative orientations of the two fluorophenyl rings, forming a three-dimensional network.
Abstract: In the asymmetric unit of the title compound, C17H14F2N2O, there are three independent molecules (A, B and C) which differ slightly in the relative orientations of the two fluorophenyl rings. In molecules A and C one of the fluorophenyl rings is disordered over two positions, with occupancy ratios of 0.72 (2):0.28 (2) for molecule A and 0.67 (2):0.33 (2) for molecule C. The dihedral angle between the two fluorophenyl rings in the independent molecules lie in the range 70.3 (3)–84.0 (3)°. In the crystal structure, the molecules are linked via intermolecular C—H⋯O and C—H⋯F hydrogen bonds and π⋯π stacking interactions [centroid–centroid distance = 3.7508 (13) A], forming a three-dimensional network.
33 citations
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TL;DR: The title compound, C13H10ClNO, (I), is a polymorph of the structure, (II), first reported by Gowda et al. (2008), and the structure reported here is monoclinic P21/c (Z = 4).
Abstract: The title compound, C13H10ClNO, (I), is a polymorph of the structure, (II), first reported by Gowda et al. [Acta Cryst. (2008), E64, o462]. In the original report, the compound crystallized in the orthorhombic space group Pbca (Z = 8), whereas the structure reported here is monoclinic P21/c (Z = 4). The principal difference between the two forms lies in the relative orientations of the phenyl and benzene rings [dihedral angle = 8.90 (13)° for (I) and 61.0 (1)° for (II)]. The inclination of the amide –CONH– units to the benzoyl ring is more similar [15.8 (7)° for (I) and 18.2 (2)° for (II)]. In both forms, the N—H bonds are anti to the 3-chloro substituents of the aniline rings. In the crystal, intermolecular N—H⋯O hydrogen bonds form C(4) chains along c. These chains are bolstered by weak C—H⋯O interactions that generate R21(6) and R21(7) ring motifs.
27 citations
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27 citations
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TL;DR: The 3-cyclohexene units adopt envelope conformations in each of the two independent molecules that comprise the asymmetric unit of the title compound, C20H16F2O3.
Abstract: The 3-cyclohexene units adopt envelope conformations in each of the two independent molecules that comprise the asymmetric unit of the title compound, C20H16F2O3. The dihedral angles between the two fluorophenyl rings are 79.7 (2) and 73.7 (2)° in the two molecules. In one of the molecules, two C—H groups of the cyclohexene ring are disordered over two sets of sites in a 0.818 (13):0.182 (13) ratio, the major and minor components corresponding to the two enantiomeric forms of the molecule. Weak intermolecular C—H⋯O interactions help to stabilize the crystal structure.
26 citations
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TL;DR: In the title molecule, C18H17FN2, the imidazole ring is essentially planar [maximum deviation of 0.005 (1) Å) and makes dihedral angles of 72.33‽(8)° with the methylphenyl and fluorophenyl rings, respectively.
Abstract: In the title molecule, C18H17FN2, the imidazole ring is essentially planar [maximum deviation of 0.005 (1) A and makes dihedral angles of 72.33 (8) and 18.71 (8)° with the methylphenyl and fluorophenyl rings, respectively. The dihedral angle between the two benzene rings is 75.05 (7)°. The crystal packing is stabilized by intermolecular C—H⋯N hydrogen bonds.
26 citations
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TL;DR: In the title compound, C21H16F2N2, the dihedral angle between the fluorophenyl groups is 66.34 (8)°, and the di geometry between the envelope-configured pyrazole group and the benzene ring is 11.50”(9)°.
Abstract: In the title compound, C21H16F2N2, the dihedral angle between the fluorophenyl groups is 66.34 (8)°, and the dihedral angle between the envelope-configured pyrazole group (N/N/C/C/C) and the benzene ring is 11.50 (9)°. The dihedral angles between the benzene and the two fluoro-substituted phenyl groups are 77.7 (6) and 16.7 (5)°. Weak C—H⋯π interactions contribute to the stability of the crystal structure.
25 citations
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TL;DR: In the title complex, [Zn(NO3)2(C17H14N2O2)(H2O)], the six-coordinated Zn atom is in a distorted octahedral geometry, the donor centers being three O atoms and one N atom from the tridentate organic ligand, a water O atom and two O atoms from two monodentate nitrate ions.
Abstract: In the title complex, [Zn(NO3)2(C17H14N2O2)(H2O)], the six-coordinated Zn atom is in a distorted octahedral geometry, the donor centers being two O atoms and one N atom from the tridentate organic ligand, a water O atom and two O atoms from two monodentate nitrate ions. In the crystal, O—H⋯O hydrogen bonds between the coordinated water molecules and nitrate O atoms and N—H⋯O hydrogen bonds between the main ligand and nitrate O atoms consolidate the three-dimensional network.
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TL;DR: The title compound, C15H15N3O, was obtained by a condensation reaction between o-aminoacetophenone and benzoyl hydrazine by exploiting a steric interaction between the central amide group and the two outer benzene rings.
Abstract: The title compound, C15H15N3O, was obtained by a condensation reaction between o-aminoacetophenone and benzoyl hydrazine. The molecule displays an E configuration about the C=N bond. Intramolecular N—H⋯N hydrogen bonds are formed between the 2-aminophenyl and imine groups. In the crystal, dimers are formed between molecules linked by intermolecular N—H⋯O hydrogen bonds from the 2-aminophenyl group. In addition there are intermolecular N—H⋯O hydrogen bonds between the amine and carbonyl groups of adjacent molecules. The molecule is twisted rather than planar due to a steric interaction between the central amide group and the two outer benzene rings. The dihedral angles between this central group and the two rings are 23.29 (9) and 24.96 (9)°.
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TL;DR: The first arsenide to form with the Sr11Cd6Sb12 structure type was Eu11Zn6As12 as discussed by the authors, which crystallizes with the Pearson's symbol mC58.
Abstract: The title compound, Eu11Zn6As12, crystallizes with the Sr11Cd6Sb12 structure type (Pearson's symbol mC58). The complex monoclinic structure of the first arsenide to form with this type features chains made of corner-sharing ZnAs4 tetrahedra, separated by Eu atoms. There are a total of 15 unique positions in the asymmetric unit. Except for one Eu atom with site symmetry 2/m, all atoms are located on mirror planes. An usual aspect of the structure are some Zn—As distances, which are much longer than the sum of the covalent radii, indicating weaker interactions.
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TL;DR: In the title compound, C21H16Br2N2, the central pyrazole ring adopts an flattened envelope conformation, with the stereogenic C atom in the flap position, and the benzene ring bound at the chiral C atom is almost orthogonal to the rest of the molecule.
Abstract: In the title compound, C21H16Br2N2, the central pyrazole ring adopts an flattened envelope conformation, with the stereogenic C atom in the flap position. The deviations from planarity for this ring are relatively minor (r.m.s. deviation = 0.045 A) and the dihedral angles formed with the N- and Cimine-bound benzene rings are 7.73 (13) and 11.00 (13)°, respectively. By contrast, the benzene ring bound at the chiral C atom is almost orthogonal to the rest of the molecule; the dihedral angle formed between this ring and the pyrazole ring is 79.53 (13)°. In the crystal, the packing is stabilized by C—H⋯N and C—H⋯Br interactions.
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TL;DR: In the title compound, C15H14N2O4, the N=C double bond has an E configuration, and the two benzene rings make a dihedral angle of 28.59 (6)°.
Abstract: In the title compound, C15H14N2O4, the N=C double bond has an E configuration. The two benzene rings make a dihedral angle of 28.59 (6)°. In the crystal, molecules are linked into a three-dimensional network by intermolecular N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds and stabilized by weak C—H⋯π interactions.
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TL;DR: In the title moleclue, C13H10N4O3, the methylidene–hydrazide fragment is essentially planar, with a maximum deviation of 0.0228 (7) Å.
Abstract: In the title moleclue, C13H10N4O3, the methylidene–hydrazide [–C(=O)—N—N=C–] fragment is essentially planar, with a maximum deviation of 0.0228 (7) A. The mean planes of the benzene and pyridine rings make dihedral angles of 25.44 (6) and 5.47 (7)°, respectively, with the mean plane of the methylidene–hydrazide fragment. In the crystal structure, intermolecular N—H⋯N hydrogen bonds link molecules into chains along the b axis. Additional stabilization is provided by weak intermolecular C—H⋯O hydrogen bonds. The O atoms of the nitro group are disordered over two sets of sites of equal occupancy.
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TL;DR: In the crystal structure of the title compound, [U2(NO3)2O4(O2)(C4H7NO)4], two UO2 2+ ions are connected by a μ-η2: η2-O2 unit, affording a centrosymmetrically expanded dimeric structure.
Abstract: In the crystal structure of the title compound, [U2(NO3)2O4(O2)(C4H7NO)4], two UO22+ ions are connected by a μ-η2:η2-O2 unit. The O2 unit shows `side-on' coordination to both U atoms. An inversion center is located at the midpoint of the O—O bond in the O2 unit, affording a centrosymmetrically expanded dimeric structure. The U—O(axial) bond lengths are 1.777 (4) A and 1.784 (4) A, indicating that the oxidation state of U is exclusively 6+, i.e., UO22+. Furthermore, the O—O distance is 1.492 (8) A, which is typical of peroxide, O22–. The U atom is eight-coordinated in a hexagonal-bipyramidal geometry. The coordinating atoms of the nitrate and pyrrolidine-2-one ligands and the μ-η2:η2-O22– unit are located in the equatorial plane and form an irregular hexagon. An intermolecular hydrogen bond is found between N—H of the pyrrolidine-2-one ligand and the coordinating O of the same ligand in a neighboring complex. A second intermolecular hydrogen bond is found between the N—H of the other pyrrolidine-2-one ligand and one of the uranyl oxido atoms.
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TL;DR: The title compound, C31H38O10, was isolated from the seeds of Swietenia macrophylla and contains four six-membered rings connected together in the shape of a bowl; one of the inner rings adopts a twisted chair conformation owing to the carbon–carbon double bond.
Abstract: The title compound, C31H38O10 [systematic name: (αR,4R,4aR,6aS,7R,8S,10R,11S)-methyl α,10-diacetoxy-4-(3-furyl)-4a,7,9,9-tetramethyl-2,13-dioxo-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2H-cycloocta[f][2]benzopyran-8-acetate], was isolated from the seeds of Swietenia macrophylla. The molecule contains four six-membered rings connected together in the shape of a bowl; one of the inner rings adopts a twisted chair conformation owing to the carbon–carbon double bond. The furyl substitutent is connected to an outer ring, and it points away from the bowl cavity.
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TL;DR: The asymmetric unit of the title compound, C19H16O3, contains three independent conformers as mentioned in this paper, each of the three conformers has essentially the same feature of non-coplanar aromatic rings whereby the aroyl group at the 1position of the naphthalene ring is twisted in a perpendicular manner to the NPH-1 ring.
Abstract: The asymmetric unit of the title compound, C19H16O3, contains three independent conformers. Each of the three conformers has essentially the same feature of non-coplanar aromatic rings whereby the aroyl group at the 1-position of the naphthalene ring is twisted in a perpendicular manner to the naphthalene ring. The dihedral angles between the benzene ring planes and the naphthalene ring systems are 75.34 (7), 86.47 (7) and 76.55 (6)° in the three conformers. The crystal structure is stabilized by intermolecular C—H⋯O hydrogen bonds.
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TL;DR: In the title compound, C18H18N2, the imidazole ring is essentially planar [maximum deviation = 0.004 (1) Å] and makes dihedral angles of 68.91”(8) and 20.43“�(9)° with the tolyl and phenyl rings, respectively.
Abstract: In the title compound, C18H18N2, the imidazole ring is essentially planar [maximum deviation = 0.004 (1) A] and makes dihedral angles of 68.91 (8) and 20.43 (9)° with the tolyl and phenyl rings, respectively. The dihedral angle between the latter rings is 73.62 (8)°. The crystal packing is stabilized by intermolecular C—H⋯N hydrogen bonds.
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TL;DR: In the title molecule, C27H19FN2, the imidazole ring is essentially planar [maximum deviation = 0.004 (1) Å] and makes dihedral angles of 62.80”(6)°, with the substituent rings in the 1, 2, 4, 4- and 5-positions.
Abstract: In the title molecule, C27H19FN2, the imidazole ring is essentially planar [maximum deviation = 0.004 (1) A] and makes dihedral angles of 62.80 (6), 36.98 (6), 33.16 (6) and 46.24 (6)°, respectively, with the substituent rings in the 1-, 2-, 4- and 5-positions. No classical hydrogen bonds are observed in the crystal structure.
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TL;DR: In the title compound, C28H24O4, the two 4-methylbenzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost antiparallel, the dihedral angle between the two phenyl rings being 9.64 (7)°.
Abstract: In the title compound, C28H24O4, the two 4-methylbenzoyl groups at the 1- and 8-positions of the naphthalene ring system are aligned almost antiparallel, the dihedral angle between the two phenyl rings being 9.64 (7)°. The dihedral angles between the two phenyl rings and the naphthalene ring system are 71.82 (6) and 71.58 (6)°. In the crystal, intermolecular C—H⋯O interactions between the carbonyl oxygen and aromatic hydrogen are observed.
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TL;DR: The title compound, C25H35N5OS, is a functionalized triazoline-3-thione with substituted piperazine and adamantyl substituents attached at the 2- and 5-positions of a triazole spacer with an approximately C-shaped conformation of the molecule.
Abstract: The title compound, C25H35N5OS, is a functionalized triazoline-3-thione with substituted piperazine and adamantyl substituents attached at the 2- and 5-positions, respectively, of a triazole spacer with an approximately C-shaped conformation of the molecule. The piperazine ring adopts a chair conformation.
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TL;DR: All the non-H atoms of the title compound, C11H10ClNO2, are roughly coplanar (r.m.s. deviation = 0.058 A) as mentioned in this paper.
Abstract: All the non-H atoms of the title compound, C11H10ClNO2, are roughly coplanar (r.m.s. deviation = 0.058 A). In the crystal, adjacent molecules are linked by an O—H⋯N hydrogen bond, generating chains running along the a axis.
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TL;DR: In the title compound, C15H10Br2F2O, the dihedral angle between the two 3-fluoro-substituted benzene rings is 5.7 (5)°, and weak C—Br⋯π interactions may contribute to the crystal stability.
Abstract: In the title compound, C15H10Br2F2O, the dihedral angle between the two 3-fluoro-substituted benzene rings is 5.7 (5)°. The two bromine substituents on the chalcone moiety are close to anti as the Br—C—C—Br torsion angle is 176.9 (7)°. Weak C—Br⋯π interactions may contribute to the crystal stability.
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TL;DR: In this paper, the CdII cation is coordinated by two N atoms from a dimethyl-bipyridine ligand, one O atom from a Dimethyl sulfoxide molcule and two I− anions in a distorted trigonal bipyramidal geometry.
Abstract: In the title compound, [CdI2(C12H12N2)(C2H6OS)], the CdII cation is coordinated by two N atoms from a dimethylbipyridine ligand, one O atom from a dimethyl sulfoxide molecule and two I− anions in a distorted trigonal–bipyramidal geometry Intramolecular C—H⋯O hydrogen bonding and intermolecular π–π stacking between parallel pyridine rings [centroid–centroid distance = 3658 (3) A] are present in the crystal structure
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TL;DR: In the crystal structure of the title compound, C13H10ClNO3S, the conformation of the of the N—H bond in the C—SO2—NH—C(O) segment is anti to the C=O bond.
Abstract: In the crystal structure of the title compound, C13H10ClNO3S, the conformation of the of the N—H bond in the C—SO2—NH—C(O) segment is anti to the C=O bond. The dihedral angle between the two benzene rings is 73.3 (1)°. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds occur.
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TL;DR: The title compound, C26H18F2O4, is a naphthalene derivative in which the two aroyl groups at the 1- and 8-positions (peri positions) are anti to each other.
Abstract: The title compound, C26H18F2O4, is a naphthalene derivative in which the two aroyl groups at the 1- and 8-positions (peri positions) are anti to each other. There is an appreciable difference in the dihedral angles between the naphthalene ring system and the two benzene rings [66.88 (7)° and 88.09 (6)°]. In the crystal, weak C—H⋯O interactions involving one of the carbonyl groups and an aromatic C—H group ortho to the F atom seem to stabilize the packing of the molecules.
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TL;DR: Inversion dimers linked by pairs of N−H⋯S hydrogen bonds occur, generating R22(8) loops in the crystal of C12H16N2OS as discussed by the authors.
Abstract: In the crystal of the title compound, C12H16N2OS, inversion dimers linked by pairs of N—H⋯S hydrogen bonds occur, generating R22(8) loops. The molecules are also linked by weak C—H⋯O hydrogen bonds. The structure is isostructural with that of N′-benzoyl-N,N-diethylselenourea [Bruce et al. (2007). New J. Chem. 31, 1647–1653].
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TL;DR: In the title compound, C12H10N2O3, the dihedral angle between the benzene ring and the furan ring is 16.12 (13)° and the molecule displays a trans configuration with respect to the C=N and N—N bonds.
Abstract: In the title compound, C12H10N2O3, the dihedral angle between the benzene ring and the furan ring is 16.12 (13)°. The conformation is stabilized by an intramolecular O—H⋯N hydrogen bond. Intermolecular N—H⋯O hydrogen bonds with the keto group as acceptor lead to strands along [001]. The molecule displays a trans configuration with respect to the C=N and N—N bonds.