organic compounds
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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.
organic compounds
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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.
organic compounds
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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).
organic compounds
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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].
organic compounds
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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.
organic compounds
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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.
organic compounds
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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.
organic compounds
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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.
organic compounds
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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
organic compounds
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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.
organic compounds
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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.
data reports
The asymmetric unit of the title compound, C16H12ClN3S, contains two independent molecules whose conformations differ primarily in the orientations of the phenyl and chlorobenzene rings with respect to the thiazole ring. In the first molecule, the dihedral angles are 3.0 (1) and 9.2 (1)°, respectively, for the phenyl ring and the chlorobenzene ring, while in the second molecule, the corresponding angles are 18.6 (1) and 23.4 (1)°. In the crystal, the two independent molecules are associated via complementary N—HN hydrogen bonds into a dimer. These dimers are associated through weak C—HCl and C—HS interactions into supramolecular chains propagating along the a-axis direction.