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The tricyclic aromatic ring system of the title compound, C15H9Cl2N, is essentially planar (r.m.s. deviation = 0.002 Å). The two Cl atoms lie slightly out of the plane of the carbazole ring system, with the C—Cl bonds forming angles of 1.23 (8) and 1.14 (8)° with the plane. The acetylene group has a syn orientation with respect to the ring system. In the crystal, no weak hydrogen bonds nor any π–π stacking interactions are observed.
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In the title compound, C15H10ClN3O2, the benzene ring is slightly twisted out of the plane of the 2,3-dihydro-1H-indole ring system (r.m.s. deviation = 0.007 Å), forming a dihedral angle of 7.4 (3)°. An intramolecular N—HO hydrogen bond forms a six-membered ring. In the crystal, molecules are linked via N—HO and C—HO hydrogen bonds, forming layers alternately perpendicular to [011] and [0-11].
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The molecular conformation of title compound, C12H11N3S, is almost planar [maximum deviation = 0.063 (2) Å]; an intramolecular C—HN hydrogen bond is noted. In the crystal, molecules interact with each other via π–π stacking interactions between thiazole rings [centroid–centroid distance = 3.7475 (9) Å] and methyl-Hπ(C6) interactions, forming columns along the a axis.
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In the title compound, C13H13NO3S, the dihedral angle between the benzene rings is 64.15 (7)° and the C—S—N—C torsion angle is −57.18 (12)°. An intramolecular N—HO hydrogen bond closes an S(5) ring. In the crystal, O—HO hydrogen bonds link the molecules into C(8) chains propagating in [100]. Weak C—Hπ interactions are also observed.
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In the title hydrated molecular salt, C22H18BrN4S+·Br−·H2O, the aromatic rings make dihedral angles of 14.20 (12), 34.29 (10) and 68.75 (11)° with the thiazole ring. In the crystal, molecules are linked into chains running parallel to the a axis by association of the bromide ions and the water molecules of crystallization with the cations via N—HO, O—HBr, C—HN and C—HBr hydrogen-bonding interactions. C—Hπ and C—Brπ [3.7426 (11) Å, 161.73 (7)°] interactions are also observed, forming infinite chains extending along the b-axis direction.
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The asymmetric unit of the title salt, 2C17H21N2O2S+·C14H14O7P22−, contains half of a centrosymmetric bis(4-methoxyphenyl)diphosphonate anion and one 2-amino-5-benzyl-3-ethoxycarbonyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium cation. In the anion, the O atoms of the diphosphonate group are disordered over two positions with equal occupancies. In the cation, the ethyl group is disordered over two orientations with a refined occupancy ratio of 0.753 (5):0.247 (5), and the tetrahydropyridinium ring adopts a distorted half-chair conformation. In the crystal, the ions are linked by C—HO, N—HO and C—HS hydrogen bonds into a three-dimensional network.
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In the title molecule, C18H22N2O2, the furan and benzene rings form a dihedral angle of 70.17 (14)°. In the crystal, strong N—HO and weak C—HO hydrogen bonds link the molecules into chains running parallel to [010].
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In the title compound, C14H19N3S, the seven-membered cycloheptane ring adopts a chair conformation. An intramolecular N—HN hydrogen bond [graph-set motif S(5)] is present in the N—N—C—N chain between the ring systems. An intramolecular C—HS contact also occurs. In the crystal, pairs of molecules form centrosymmetric dimers through N—HS hydrogen bonds [graph-set R22(8)]. These dimers are connected by C—HS interactions with an R22(14) motif.
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In the title compound, C17H17N3O3S, the thiazole ring is nearly planar [maximum deviation = 0.015 (1) Å for the ring N atom] and the cyclopentane ring has a twist conformation. The molecular conformation is stabilized by a hypervalent interaction between the S atom and the ester group carbonyl O atom, with an SO distance of 2.7931 (10) Å. In the crystal, C—HO interactions generate chains of molecules propagating along [110] and π–π stacking interactions [centroid–centroid distance = 3.4677 (7) Å] between the thiazole rings organize these chains into (001) layers.
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In the title compound, C12H13N3S, the 4,5-dihydro-3H-1,2,4-triazole system is nearly planar [maximum deviation = 0.014 (2) Å], while the cyclopentane ring adopts a half-chair conformation. The dihedral angle between the mean plane of the 4,5-dihydro-3H-1,2,4-triazole-3-thione ring and the phenyl ring is 85.49 (14)°, with the S atom 0.046 (1) Å out of the former plane. The crystal structure is stabilized only by van der Waals interactions. The investigated crystal was found to be a non-merohedral two-component twin by a 180° rotation about c*, with a refined value of the minor twin fraction of 0.12203 (18).
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In the title compound, C22H19N3O3S, the six-membered ring of the 1,2,3,4-tetrahydronaphthalene ring system adopts an envelope conformation with the central CH2 C atom as the flap. The molecular conformation is stabilized by an SO contact, forming a pseudo-five-membered ring. In the crystal, molecules are linked via C—HO hydrogen bonds into chains propagating along [102].
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In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the mean plane of the thiazolylidene ring are 34.69 (13) and 64.27 (13)°, respectively, while that between the thiazolylidene and pyridinium rings is 14.73 (13)°. In the crystal, zigzag chains of alternating bromide ions and water molecules associate through O—HBr interactions run in channels approximately parallel to the b axis. These chains help form parallel chains of cations through N—HO, C—HN and C—HBr hydrogen bonds.
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The sample of the title compound, C12H15N3S, chosen for study consisted of triclinic crystals twinned by a 180° rotation about the a axis. The five-membered ring adopts a twisted conformation. The dihedral angle between the phenyl ring and the mean plane of the thiourea unit is 78.22 (8)°. In the crystal, molecules are linked via pairs of N—HS hydrogen bonds forming inversion dimers.
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The title compound, C14H10Cl2N2O·H2O, has a nearly planar extended conformation [C—N—N—C = −173.66 (15)°]. The dihedral angle between the aromatic rings is 4.6 (2)°. The water molecules alternate with benzohydrazide molecules in chains formed by O—HO hydrogen bonds which run parallel to the a axis. These chains are linked to neighboring chains through N—HO and C—HO interactions, forming a layer parallel to (001).
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In the title compound, C21H19ClN2O2, the benzene ring and the naphthalene ring system are oriented at a dihedral angle of 65.24 (10)°. In the crystal, N—HO, C—HN and C—HO hydrogen bonds link the molecules, forming chains along the b-axis direction. Further C—HO hydrogen bonds link the chains, forming corrugated sheets lying parallel to (10-1).
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In the title compound, C14H17N3S, the plane of the phenyl ring makes a dihedral angle of 74.90 (4)° with that of the triazathione ring (r.m.s. deviation = 0.001 Å), while the seven-membered ring adopts a twist-chair conformation. No specific intermolecular interactions are discerned in the crystal packing.
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The title compound, C21H17N3O3, is a new polymorph of an already published structure [Shashidhar et al. (2006). Acta Cryst. E62, o4473–o4475]. The previously reported structure crystallizes in the monoclinic space group C2/c, whereas the structure reported here is in the tetragonal space group I41/a. The bond lengths and angles are similar in both structures. The molecule adopts an extended conformation via intramolecular N—HO and O—HN hydrogen bonds; the terminal phenyl ring and the hydroxylphenyl ring are twisted with respect to the central benzene ring by 44.43 (7) and 21.99 (8)°, respectively. In the crystal, molecules are linked by N—HO hydrogen bonds, weak C—HO hydrogen bonds and weak C—Hπ interactions into a three-dimensional supramolecular network.
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In the title compound, C23H20N3OS+·Br−, the dihydrothiazole ring (r.m.s. deviation = 0.015 Å) is twisted with respect to each of the C- and N-bound phenyl rings and the hydroxybenzene ring, making dihedral angles of 76.0 (2), 71.2 (2) and 9.8 (2)°, respectively. In the crystal, inversion-related molecules are linked by association of the bromide ions with the cations via N—HBr and O—HBr hydrogen-bonding interactions. These molecules run in channels parallel to the a axis through face-to-face π–π stacking interactions between the hydroxybenzene rings [centroid–centroid distances = 3.785 (3) Å] which, in turn, are connected into layers parallel to (110) by weak C—Hπ interactions. A small region of electron density well removed from the main molecule and appearing disordered over a center of symmetry was removed with PLATON SQUEEZE [Spek (2009). Acta Cryst. D65, 148–15] following unsuccessful attempts to model it as plausible solvent molecule. The nature of the solvent was not known and hence, this is not taken into account when calculating Mr and related data.
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In the title compound, C33H27BrClNO4, the dihydropyridine ring adopts a flattened boat conformation. The molecular conformation is stabilized by an intramolecular O—HO hydrogen bond, with an S(8) ring motif. In the crystal, O—HO, C—HO and C—HCl hydrogen bonds, and C—Hπ interactions link the molecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783 (5):0.217 (5) and 0.526 (18):0.474 (18), respectively.
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In the title compound, C20H18BrN3S, the cyclopentane ring adopts a half-chair conformation. The 4-bromophenyl and phenyl rings make dihedral angles of 34.6 (1) and 68.52 (6)°, respectively, with the dihydrothiazole ring. In the crystal, the molecules pack in sheets approximately parallel to (101) which are formed by weak C—HBr interactions
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In the title molecule, C17H15N3S, the phenyl group makes a dihedral angle of 57.29 (11)° with the mean plane of the triazole ring, which in turn makes an angle of 86.83 (12)° with the plane of the aromatic portion of the tetrahydronaphthalene moiety. In the crystal, molecules are linked by weak C—HS hydrogen bonds into supramolecular chains propagating along the a-axis direction. Weak C—Hπ interactions are also observed.
Keywords: crystal structure.
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The title compound, C13H16N4O3S2·H2O, crystallizes in a `folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—HO hydrogen bond, and an N—HO hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—HN, N—HO, O—HN and O—HO hydrogen bonds and consists of tilted layers running approximately parallel to the c axis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).
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In the title compound, C14H13N5OS, the dihedral angle between the fused ring system (r.m.s. deviation = 0.028 Å) and the phenyl ring is 48.24 (4)°. The molecule features both an intramolecular N—HO and an N—HN hydrogen bond. In the crystal, molecules are linked by N—HO and N—HN hydrogen bonds, generating a three-dimensional network. A weak N—Hπ interaction is also observed.
Keywords: crystal structure.
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In the title compound, C16H14N4O2, the pyrazole ring makes a dihedral angle of 10.49 (8)° with its N-bound phenyl group, while it is nearly perpendicular to the other phenyl ring [dihedral angle = 88.47 (5)°]. The molecular conformation is stabilized by intramolecular C—HO and N—HO hydrogen bonds. In the crystal, the packing involves sheets of molecules parallel to (100) linked by N—HO hydrogen bonds. A C—HO interaction is also observed.
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The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent molecules with distinctly different conformations, as indicated for example by the C—N—C—C torsion angles of −155.9 (3), 89.9 (3) and 81.1 (4)° along the bond between thiourea and allyl units. In the crystal, molecules are connected via N—HN and N—HS hydrogen bonds into chains extending along [110] that are further associated through C—HN interactions into layers parallel to (001). The allyl group in one of the independent molecules is disordered over two sets of sites with an occupancy ratio of 0.853 (6):0.147 (6).
Keywords: crystal structure.