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April 2016 issue
metal-organic compounds
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The palladium(II) ion lies on a center of symmetry, chelating by the two bidentate Schiff base ligands in a trans-square-planar geometry. The complex has almost coplanar atoms with exception of the hexyl chains.
CCDC reference: 1403856
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In title complex salt, the secondary amine of 9-aminoacridine coordinates with platinum(II), leading to imine–platinum complex cation formation, proton rearrangement, and strained 9,10-dihydroacridin-9-imine formation.
CCDC reference: 1469909
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The molecules of the title compound form crosswise chains by C≡C—H⋯π interactions.
CCDC reference: 1472572
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The structure of the title complex determined at 296 K has a disordered methyl group in one valine ligand, a feature which was not observed in the structures previously reported at low temperatures.
CCDC reference: 1471474
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Di(pyridin-2-yl)amine (dpa) ligands chelate ZnII ions to form [Zn(dpa)]2+ units, and these units are connected by the muconate ligands, forming chains. The solvate water molecules are connected to these chains through hydrogen bonds, forming a two-dimensional network.
CCDC reference: 1474269
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The new ionic compound [Na2(THF)4(μ-THF)(μ-DMF)2]2+[Fe2(S2C6H2Cl2)4]2− was synthesized and the crystal structure was solved by X-ray diffraction, showing that in the cation, tetrahydrofuran and dimethylformamide act as bridging molecules.
CCDC reference: 1474454
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In the title complex, the PdII atom is tetracoordinated in a square-planar coordination geometry. In the crystal, molecules are linked by pairs of C—H⋯Cl hydrogen bonds, forming inversion dimers.
CCDC reference: 1476177
organic compounds
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In the title compound, the quinoline nucleus is substituted by one chlorine, one phenanthrene, and one pyrrolidinone.
CCDC reference: 1471078
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The title molecule is built up from fused six- and seven-membered rings with a p-toluenesulfonyl group as a substituent.
CCDC reference: 1465135
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In the crystal of the title compound, inversion dimers are formed through pairs of N—H⋯S hydrogen bonds. These units are further are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming slabs parallel to (001).
CCDC reference: 1471195
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In the crystal structure of the title compound, N—H⋯N hydrogen bonds form sheets parallel to (010).
CCDC reference: 1470245
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In the crystal, supramolecular layers propagating in the ac plane are formed via C—H⋯O hydrogen bonds.
CCDC reference: 1471582
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In the title compound, a luminescent chemosensor for the selective detection of Fe3+, the quinoline ring is inclined to the pyrene ring by 30.62 (5)°. In the crystal, molecules are linked by pairs of C—H⋯O hydrogen bonds forming inversion dimers, with an (14) ring motif, flanked by two (7) ring motifs.
CCDC reference: 1471583
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The title compound crystallizes with two independent molecules in the asymmetric unit. The two molecules have the same conformation and are linked via two N—H⋯O hydrogen bonds, forming dimers with an (8) loop.
CCDC reference: 1471952
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The phenyl ring is almost perpendicular to the mean plane through the indoline ring system. The molecules are linked by C—H⋯O hydrogen bonds and by π–π interactions.
CCDC reference: 1472134
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The sterically bulky diisopropyl aniline has been successfully condensed on pyrene-4,5,9,10-tetraone and the resulting tetraimine structurally characterized.
CCDC reference: 1470114
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The compound contains the dihydrobenzofuran moiety, which is present in the physiologically active components of many medicinal plants. In the crystal, there are weak intermolecular C—H⋯Br interactions.
CCDC reference: 1470708
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In the title compound, the imidazole ring forms dihedral angles of 9.2 (2), 10.9 (2) and 12.5 (2)° with the thiophene, phenyl and methoxy-substituted benzene rings, respectively. There are two intramolecular C—H⋯N hydrogen bonds forming S(5) and S(6) rings and one intramolecular C—H⋯O hydrogen bond forming an S(6) ring.
CCDC reference: 1472471
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In the title compound, the indole, naphthalene and benzoyl rings are inclined to the central pyrrole ring by 29.09 (9), 49.92 (9) and 45.95 (12) °, respectively. In the crystal, pairs of N—H⋯O and N—H⋯N hydrogen bonds link the molecules to form chains along [101], enclosing (10) and (16) ring motifs.
CCDC reference: 1471048
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The pyridine and phenyl rings are inclined by 50.47 (2)°. The hydroxyl group is coplanar with the phenyl ring. In the crystal, pairs of C—H⋯O hydrogen bonds form (10) ring motifs.
CCDC reference: 1471050
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The nitro substituent is nearly coplanar with the indazolyl moiety, while the ethyl group is twisted well out of the latter plane. Globally, the molecules pack in layers parallel to the ab plane.
CCDC reference: 1472479
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The title compound, is a combined product of 2,6-dihydroxybenzene and tetradecanal. It was isolated from the Indian spice Myristica malabarica and is a key pharmacophore against the protozoan parasitic disease Leishmaniasis.
CCDC reference: 1426062
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The title compound contains a fused ring system and a carbothioamide group as a substituent on the pyrazolidine ring. The mean planes of the two fused six- and five-membered rings are inclined to one another by 20.35 (6)°. In the crystal, molecules are linked by N—H⋯N and N—H⋯S hydrogen bonds, forming chains running parallel to [100].
CCDC reference: 1472696
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The packing in the title compound is consolidated by C—H⋯O and π-π interactions.
CCDC reference: 1472955
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In the crystal, N—H⋯N hydrogen bonds involving the indole NH group and the cyanide nitrogen atom lead to the formation of a two-dimensional supramolecular network lying parallel to (011).
CCDC reference: 1472998
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In the 1:1 adduct, C9H7N·C7H7NO2, the carboxyl group is twisted at an angle of 5.42 (8) Å with respect to its attached benzene ring. In the crystal, the carboxylic acid molecule is linked to the quinoline molecule by an O—H⋯N hydrogen bond. The 4-aminobenzoic acid molecules are linked by N—H⋯O hydrogen bonds, forming sheets propagating in (001).
CCDC reference: 1473449
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The crystal and molecular structure of the coumarin derivative 7-hydroxy-4-(hydroxymethyl)coumarin is reported. In the crystal, two classical O—H⋯O hydrogen bonds generate an extensive three-dimensional network structure.
CCDC reference: 1473298
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In the title compound, the side chain (including the Br atom) has a trans–gauche conformation. In the crystal, molecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.
CCDC reference: 1473227
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The title compound crystallizes with three sulfamerazine molecules and three tetrahydrofuran solvent molecules in the asymmetric unit.
CCDC reference: 1473264
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The indole unit is essentially coplanar and the dihedral angles between the central pyrrole ring and the pendant indole ring system and the nitrobenzene ring are 44.1 (2) and 51.3 (2)°, respectively.
CCDC reference: 1473319
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The title compound, synthesized by the condensation reaction of 2-methyl-4,6-diphenylaniline and acenaphthylene-1,2-dione, crystallizes with two independent molecules in the asymmetric unit. The two molecules differ essentially in the orientation of the phenyl ring at position 3′ of the terphenyl group with respect to the central ring of this unit. In molecule A this dihedral angle is 16.68 (14)°, while in molecule B the corresponding angle is 33.10 (16) °.
CCDC reference: 1473249
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Imidazole derivatives are heterocyclic compounds with important pharmacological activities. Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate is a new derivative.
CCDC reference: 1473028
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In the title compound, the plane of the propyl group is arched over the almost planar nine-membered fused-ring system [maximum deviation = 0.0202 (17) Å], making a dihedral angle of 71.97 (17)°.
CCDC reference: 1473515
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1,3-Dibromo-2-methyl-5-nitrobenzene crystallizes with two independent molecules in the asymmetric unit. In one molecule, the Br atoms lie almost in the plane of the benzene ring and the methyl C atom has a deviation of 0.038 (4) Å. In the other molecule, the opposite is observed.
CCDC reference: 1473718
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In the molecule, the butyl group adopts an extended conformation and the dioxaborolane ring has a twisted conformation on the C—C bond. In the crystal, there are no significant intermolecular interactions present.
CCDC reference: 1473545
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1,2,3,3-Tetramethyl-7-nitro-3,4-dihydroisoquinolinium tetrafluoroborate was prepared by methylation methods and its crystal structure determined. The crystal packing is governed by means of weak C—H⋯F contacts, which lead to the formation of a three-dimensional network.
CCDC reference: 1473672
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The molecule of the title compound is U shaped with the central C—S—N—C segment having a torsion angle of 63.2 (4)°. The crystal structure features strong N—H⋯O hydrogen bonds that form infinite [100] C(4) chains. Molecules in adjacent chains are interlinked via C—H⋯O, forming C(7) chains and resulting in a two-dimensional network in the ab plane; adjacent networks are connected by short Br⋯Br contacts, so that a three-dimensional supramolecular architecture ensues.
CCDC reference: 1474176
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The title solvate has the disordered n-hexane solvent distributed in channels oriented parallel to [100].
CCDC reference: 1473880
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In the crystal of trimethyl 3,3′,3′′-(benzene-1,3,5-triyl)tripropynoate, a system of new hydrogen-bond ring motifs involving C—H⋯O interactions give rise to the formation of layers of molecules, which are connected to each other via weak C—H⋯O and C—H⋯π contacts to complete the supramolecular packing structure.
CCDC reference: 1474004
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In the crystal, the N—H⋯N and N—H⋯S hydrogen bonds form chains of alternating cations and anions running parallel to the c axis.
CCDC reference: 1474600
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In the title compound, there is a weak intramolecular C—H⋯O contact which leads to a planar acrylamide moiety. The phenyl ring forms a dihedral angle of 8.30 (2)° with the mean plane of the acrylamide moiety. The benzyl group is inclined to the mean plane of the cinnamamide unit by 76.99 (2)°.
CCDC reference: 1474522
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The title compound is relatively planar with the mean plane of the but-3-en-2-one group and the ethoxy group making dihedral angles of 5.03 (8) and 5.37 (15)°, respectively, with the plane of the central benzene ring. In the crystal, molecules are linked by two pairs of C—H⋯O hydrogen bonds, forming inversion dimers.
CCDC reference: 1452611
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In the title molecule, the fused 1,4-thiazepinone ring adopts a near twist-boat conformation. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif.
CCDC reference: 1473503
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In the title compound, the phenyl ring is inclined to the almost planar (r.m.s. deviation = 0.027 Å) indoline ring system by 69.33 (7)°. In the crystal, molecules are linked by C—H⋯O hydrogen bonds.
CCDC reference: 1474205
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The benzodiazepin-2-one moiety of the title compound is substituted by a phenyl ring and a disordered ethyl group. In the crystal, molecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers.
CCDC reference: 1474905
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The two independent zwitterions in the asymmetric unit are approximately planar. Intramolecular N—H⋯O hydrogen bonds occur and the aromatic rings have a trans configuration with respect to the azo double bond. In the crystal, the molecules are linked via N—H⋯O hydrogen bonds and π–π stacking, forming a three-dimensional supramolecular network
CCDC reference: 1474796
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In the crystal, a strong N—H⋯O hydrogen bond links the molecules, forming chains running along the c axis. The chains are linked by weak C—H⋯π interactions, forming layers parallel to the ac plane.
CCDC reference: 1474658
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The title compound represents the first symmetrically substituted 4-cyanopyrazole. The 4-cyano group lies in the plane of the pyrazole ring and has a linear C—C≡N bond angle of 179.2 (1)°. In the crystal, molecules are linked via N—H⋯N hydrogen bonds, forming inversion dimers with an (6) ring motif.
CCDC reference: 1475402
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There are two independent molecules in the asymmetric unit of the title compound that differ considerably in their conformations. Intramolecular O—H⋯N and intermolecular N—H⋯O hydrogen bonds are present. C—H⋯π interactions are also observed.
CCDC reference: 1474960
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In the title compound, the bicyclic triazolothiadiazole core is planar (r.m.s. deviation of 0.018 Å) and the phenyl rings are inclined to its mean plane by 7.66 (7) and 71.79 (7)°.
CCDC reference: 1473995
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The title compound has three independent molecules in the asymmetric unit which differ in the conformations of the substituents on the pyrazole ring. Extensive O—H⋯O, O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonding is seen in the crystal.
CCDC reference: 1473996
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The conformation of the title molecule, is partially determined by an intramolecular N—H⋯O hydrogen bond, forming an S(6) loop, and an N—H⋯π interaction involving the centroid of the 4-chlorophenyl ring. In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an (20) ring motif.
CCDC reference: 1474779
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There is a short O—H⋯N contact in the molecule making an S(5) ring motif. In the crystal, there is a disordered and partially occupied ethan-1,2-diol solvent molecule present, located about an inversion centre, which links the title molecules via O—H⋯O and C—H⋯O hydrogen bonds, forming chains propagating along the a-axis direction.
CCDC reference: 1474273
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In the crystal, the title compound, C10H9FN4OS, forms a helical chain via an N—H⋯O hydrogen bond.
CCDC reference: 909982
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In the title compound, the phthalazine ring is fused with a cinnoline ring and their mean planes are inclined to one another by 46.56 (5)°. In the crystal, C—H⋯O hydrogen bonds link the molecules into chains along [010].
CCDC reference: 1476079
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The title compound has a planar structure (r.m.s. deviation = 0.062 Å). In the crystal, molecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming layers parallel to the ab plane.
CCDC reference: 1476175
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The crystal structure of 4-chloro-1H-indole-2,3-dione is reported. In the crystal, N—H⋯O and C—H⋯Cl interactions are present.
CCDC reference: 1476174
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In the crystal, the molecules are linked by C—H⋯O hydrogen bonds, forming chains parallel to the b axis.
CCDC reference: 1476547
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The molecule of the title compound is planar (r.m.s deviation of 0.019 Å). In the crystal, molecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked by I⋯O close contacts [3.078 (2) Å], forming chains along [10].
CCDC reference: 1476500
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The carbazole ring system of the title compound is planar with the ethyl substituent almost orthogonal to that plane. Weak halogen–carbon contacts are found in the crystal structure.
CCDC reference: 1476710
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The title compound was obtained in the course of the total syntheses of curvicollides A–C and features the same relative configuration for the central lactone moiety as that reported for the latter compounds. All of the OH groups act as donors as well as acceptors in O—H⋯O hydrogen bonds,hence each molecule is bound to six molecules and a three-dimensional network is formed.
CCDC reference: 1476414
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The molecular and crystal structures of 3-(4-chlorophenyl)-5-[−4-(methylsulfanyl)phenyl]-4,5-dihydro-1H-pyrazole are reported. In the crystal packing, N—H⋯N and C—H⋯Cl hydrogen bonds together with π–π stacking interactions contribute to the formation of a three-dimensional network.
CCDC reference: 1453871