metal-organic compounds
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In the title complex, [Ni(C6H9N2O3S)2(H2O)2]·2H2O, the NiII atom lies on an inversion center and is chelated by N and O atoms of two symmetry-equivalent imidazolesulfonate ligands in the basal plane, and two water O atoms in axial positions in an overall octahedral configuration. The crystal structure displays O—HO and N—HO hydrogen bonds, which connect the components into an extended three-dimensional network.
metal-organic compounds
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The title compound, [K2Fe{OCH(CF3)2}4]n, was formed from the reaction of potassium hexafluoroisopropoxide with iron(II) chloride in toluene. The FeII atom has a highly distorted tetrahedral coordination environment. All four of the non-equivalent hexafluoroisopropoxy O atoms link the FeII atoms to one of the K+ atoms in an alternating chain of Fe—O—K—O fused four-membered rings, with K—Fe distances of 3.715 (2) and 3.717 (2) Å. This K+ atom is also bridged to eight of the F atoms. The other K+ atom is bonded to only two of the O atoms, but has seven short KF contacts, one of which links the chains into a three-dimensional arrangement. Weak hydrogen bonding between the lone H atoms on the hexafluoroisopropoxy groups and F atoms is also present. The crystal studied was refined as an inversion twin.
organic compounds
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In the title compound, C23H16N2·0.5C6H6, the benzimidazole unit [maximum deviation = 0.0258 (6) Å] and the naphthalene ring system [maximum deviation = 0.0254 (6) Å] are both essentially planar and make a dihedral angle of 61.955 (17)°. The imidazole ring makes dihedral angle of 61.73 (4)° with the phenyl ring. An intramolecular C—HN hydrogen bond generates an S(6) ring motif. In the crystal, seven weak C—Hπ interactions involving the fused ring system, the benzene solvent molecule, the imidazole phenyl rings are observed, leading to a three-dimensional architecture.
metal-organic compounds
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In the title compound, [Co(C21H15O3)3], the CoIII ion is coordinated in a slightly distorted octahedral environment by three phenolate O and three benzoyl O atoms from three monoanionic bidentate 2,6-dibenzoyl-4-methylphenolate ligands. The dihedral angles between the mean planes of the central phenolate rings and the peripheral phenyl rings are 46.62 (10)/87.06 (9), 60.44 (8)/23.13 (8) and 46.49 (6)/65.29 (6)°. The crystal packing is stabilized by weak intermolecular C—HO interactions. Molecules are further linked by two π–π [centroid–centroid distances = 3.8612 (14) and 3.9479 (14) Å] and four C—Hπ interactions, forming a three-dimensional network.
metal-organic compounds
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The title compound, [Al(C10H15)2][AlBr4], was formed during the reduction of a mixture of Cp*AlBr2 and AlBr3. The AlIII atoms of the two crystallographically independent cations each lie on an inversion center, and the [AlBr4]− anions are on general positions. At 123 K, the structure exhibits disorder in two of the Br atoms of the [AlBr4]− ion, with a ratio occupancy of 0.733 (6): 0.267 (3). In the crystal, there is possible weak hydrogen bonding between some methyl groups and Br atoms. The interactions link the moieties in a three-dimensional array.
metal-organic compounds
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In the title complex, [Mn(C20H21N3)2](ClO4)2, two tridentate (2-methylbenzyl)bis(pyridin-2-ylmethyl)amine (L) ligands form the MnII complex [MnL2](ClO4)2. The MnII ion lies on a twofold axis and the complex cation is significantly distorted from regular octahedral geometry. The packing is stabilized by weak C—HO interactions between the cations and anions, which link them into a zigzag ribbon along [101]. The perchlorate anion is disordered and was constrained to be tetrahedral with two orientations having occupancies of 0.768 (4) and 0.232 (4). The 2-methylbenzyl moiety is also disordered over two sets of sites, with occupancies of 0.508 (15) and 0.492 (15).
organic compounds
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In the title molecule, C16H14ClNO4, the four essentially planar atoms of the imide group [r.m.s. deviation = 0.0286 (11) Å] form a dihedral angle of 77.36 (13)° with the naphthoquinone group [maximun deviation = 0.111 (2) Å for the carbonyl O atom in the naphthalene 1-position] and the two imide carbonyl groups are oriented anti with respect to each other. In the crystal, molecules are connected by weak C—HO hydrogen bonds, as well as π–π stacking interactions [centroid–centroid distance = 3.888 (3) Å], forming a three-dimensional network.
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The molecular structure of [HgCl2(C12H20N2)] is a rare example where the HgII atom is bound to a Cl2N2 donor set for which the N atoms originate from aliphatic tertiary amine groups.
organic compounds
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In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85 (15) and 28.17 (14)° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14 (13)°. The crystal packing exhibits two strong intermolecular O—HO hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent molecules, occupying voids of ca 519 Å3 for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = −0.3 (4)].
metal-organic compounds
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In the title complex, [Ni(NCS)2(C6H6N2O)2(H2O)2], the NiII ion is located on an inversion center and is coordinated in a distorted octahedral environment by two N atoms from two nicotinamide ligands and two water molecules in the equatorial plane, and two N atoms from two thiocyanate anions in the axial positions, all acting as monodentate ligands. In the crystal, weak N—HS hydrogen bonds between the amino groups and the thiocyanate anions form an R42(8) motif. The complex molecules are linked by O—HO, O—HS, and N—HS hydrogen bonds into a three-dimensional supramolecular structure. Weak π–π interactions between the pyridine rings is also found [centroid–centroid distance = 3.8578 (14) Å].
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The copper(II) ion of the anhydrous form of bis(sarcosinato)copper(II) exhibits a [4 + 2] coordination sphere with four shorter equatorial bonds to the N and carboxylate O atoms of two sarcosinate anions, and two longer axial bonds to O atoms of neighboring complexes, leading to a sheet structure parallel to (001).
organic compounds
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In the title compound, C5H9NO2·H2O, the amino acid is in the usual zwitterionic form involving the α-carboxylate group. The cyclobutane backbone of the amino acid is disordered over two conformations, with occupancies of 0.882 (7) and 0.118 (7). In the crystal, N—HO and O—HO hydrogen bonds link the zwitterions [with the water molecule involved as both acceptor (with the NH3+) and donor (through a single carboxylate O from two different aminocyclobutane carboxylate moities)], resulting in a two-dimensional layered structure lying parallel to (100).
organic compounds
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The title compound, C20H17F3N2O4, named tasquinimod, is a second-generation oral quinoline-3-carboxamide analogue, which is currently in phase III clinical trials for the treatment of metastatic prostate cancer. The quinoline unit is almost planar (r.m.s. deviation of fitted atoms = 0.0075 Å). The carboxamide side chain, substituted at position 3, is tilted by 88.07 (7)° to the quinoline plane. Both the methyl and carbonyl groups of this carboxamide side chain are in a syn conformation. The 4-(trifluoromethyl)phenyl plane is inclined at 50.62 (17)° to the plane of the carboxamide side chain, and at 87.14 (4)° to the plane of the quinoline ring system. The 4-hydroxy H atom acts as a double proton donor in an intramolecular hydrogen bond to the 5-position methoxy O atom and in an intermolecular contact to the 2-oxo group, generating a chain along [010] in the crystal structure.
organic compounds
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The asymmetric unit of the title compound, C18H15ClTe, contains two molecules which are in inverted orientations. The compound displays a tetrahedral geometry around the Te atom in spite of there being five electron domains. This is attributed to the fact that the lone pair is not sterically active. The dihedral angles between the three phenyl rings are 76.51 (16)/73.75 (16)/71.06 (17) and 78.60 (17)/77.67 (16)/79.11 (16)° in the two molecules. The crystal packing features eight C—Hπ interactions.
organic compounds
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In the title compound, C12H10N2O4, the furan-2-ylmethyl group is disordered over two sets of sites, with refined occupancies of 0.858 (3) and 0.143 (3). In the major component of disorder, the dihedral angle between the furan and benzene rings is 63.1 (2)° and for the minor component this value is 67.9 (6)°. The planes of the nitro group and the attached benzene ring form a dihedral angle of 4.34 (17)°. In the crystal, inversion-related molecules are linked by two pairs of weak C—HO interactions, one involving the nitro group and the other involving the O—H group as an acceptor. As a result of these associations, ribbons are formed along [120]. A strong intramolecular O—HN hydrogen bond is observed.
organic compounds
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In the title compound, C24H17Cl2N3O3, the quinazolinone ring system is close to planar (r.m.s. deviation = 0.0132 Å), with the imide unit almost perpendicular to it, subtending a dihedral angle of 89.1 (1)°. However, the imide unit itself is not planar, the dihedral angle between the two O=C—N components being 34.6 (1)°. The dihedral angle between the two chlorobenzene rings is 40.50 (7)°, while the angles between these rings and the imide moiety are 54.6 (1) and 58.2 (1)°, respectively. The dihedral angles between the 2-chlorophenyl rings and the quinazolinone ring system are 48.77 (5) and 32.92 (7)° for rings A and B, respectively. In the crystal, weak C—HO interactions link the molecules into a three-dimensional array.
organic compounds
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The title Schiff base compound, C15H15N3O3, crystallizes with two molecules (A and B) in the asymmetric unit. Each molecule adopts an E conformation around the C= N imine bond. The two molecules have minor differences in their conformations. In molecule A, the dihedral angle between the nitro group and its benzene ring is 2.1 (2)° and that between the two benzene rings is 0.88 (7)°, while the corresponding angles for molecule B are 5.7 (1) and 2.45 (6)°, respectively. In each molecule, there is an intramolecular O—HN hydrogen bond. In the crystal, inversion-related molecules are linked via O—HO hydrogen bonds forming A–A and B–B dimers. These dimers are linked via C—HO hydrogen bonds involving the nitro O atoms, forming A–A–A and B–B–B slabs that lie parallel to one another and to (010).
organic compounds
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In the cation of the title salt, C9H13N2O2+·C7H3N2O6−, the piperazine ring adopts a slightly distorted chair conformation. Twofold rotational disorder is exhibited by the furan ring in a 0.430 (4):0.570 (4) ratio. In the crystal, N—HO hydrogen bonds link the ions into chains along [010]. Additional weak C—HO interactions are observed, leading to a supramolecular layer parallel to (011).
organic compounds
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In the title compound, C27H29BrN4O, benzimidazole ring system and the amide moiety are planar [r.m.s. deviations = 0.016 (2) and 0.017 (1) Å, respectively]. The molecule adopts a conformation in which the amide linkage is almost perpendicular to the central ring [dihedral angle = 85.79 (8)°], while the benzimidazole ring system makes a dihedral angle of 70.26 (11)° with the central ring. In the crystal, the molecules form dimers through N—HO hydrogen bonds and C—HO interactions. These dimers are further linked into zigzag ribbons along [201] by weak C—HBr interactions. As a result of the bulky nature of the molecule, as evidenced by the large dihedral angles between rings, there is little evidence for any π–π interactions.
Keywords: crystal structure.
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In the title molecular salt, C12H22N22+·2Cl−, which was obtained as a by-product in the attempted synthesis of a mercury derivative, the conformation of the N—C—C—N bond in the cation is anti [torsion angle = 175.1 (10)°]. In the crystal, the cations are linked to the anions by N—HCl hydrogen bonds, generating ion-triplets. These are linked by numerous weak C—HCl interactions, generating a three-dimensional network. The structure was refined as an inversion twin.
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In the title compound, C17H11Br2N3O4, the dihedral angle between the planes of the naphthalene system and the benzene ring is 52.86 (8)°. The nitro substituent and the attached naphthalene system are almost coplanar [dihedral angle = 5.6 (4)°], probably as a consequence of an intramolecular N—HO hydrogen bond with the amine group. The nitro substituent attached to the benzene ring is disordered over two sets of sites with occupancies of 0.694 (3) and 0.306 (3). The major component deviates significantly from the ring plane [dihedral angle = 53.6 (2)°]. In the crystal, the molecules are linked into a three-dimensional array by extensive π–π interactions involving both the naphthalene and benzene rings [range of centroid–centroid distances = 3.5295 (16)–3.9629 (18) Å] and C—HO interactions involving the methylene H atoms and the phenyl-attached nitro group.
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In the title compound, C13H14O5, the furan ring is essentially planar [maximum deviation = 0.031 (3) Å] with a stereogenic center (R) at the sp3 hybridized C atom. The C atom bearing the dihydroxy ethyl group is S. The absolute configuration is based on the precursor in the synthesis. The two O—H groups are in an anti conformation with respect to each other. The mean plane of the furanone group is twisted by 8.2 (4)° from that of the phenyl ring. In the crystal, molecules are linked by O—HO hydrogen bonds involving furanone C=O groups and symmetry-related hydroxy groups, forming a two-dimensional network parallel to (001). Weak C—HO hydrogen bonds are observed within the two-dimensional network.