Acta crystallographica. Section E, Crystallographic communications, 2016
In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl rin... more In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra-molecular N-H⋯O hydrogen bond. In the crystal, complementary N-H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O-H⋯N hydrogen bonds involving the water mol-ecule of crystallization. Electron density associated with an additional solvent mol-ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).
Acta crystallographica. Section E, Structure reports online, 2014
In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedr... more In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedral angles of 46.5 (1), 66.78 (8) and 15.4 (2)°, respectively, with the mean squares plane of the thia-zol-idene ring. In the crystal, the lattice water mol-ecule is hydrogen bonded to the phenol group and makes a weaker O-H⋯N connection to an inversion-related mol-ecule, forming a ring while weak pairwise C-H⋯S inter-actions involving inversion-related mol-ecules form a second ring. Both these motifs result in the formation of two-dimensional networks lying parallel to (10-1).
Acta crystallographica. Section E, Structure reports online, 2014
The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of w... more The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110).
Acta crystallographica. Section E, Structure reports online, 2014
In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as in... more In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).
Acta Crystallographica Section E Structure Reports Online, 2014
The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent mole... more 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 connectedviaN—H...N and N—H...S hydrogen bonds into chains extending along [110] that are further associated through C—H...N 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).
Acta crystallographica. Section E, Structure reports online, 2014
In the title compound, C23H20N3OS(+)·Br(-), the di-hydro-thia-zole ring (r.m.s. deviation = 0.015... more In the title compound, C23H20N3OS(+)·Br(-), the di-hydro-thia-zole ring (r.m.s. deviation = 0.015 Å) is twisted with respect to each of the C- and N-bound phenyl rings and the hy-droxy-benzene ring, making dihedral angles of 76.0 (2), 71.2 (2) and 9.8 (2)°, respectively. In the crystal, inversion-related mol-ecules are linked by association of the bromide ions with the cations via N-H⋯Br and O-H⋯Br hydrogen-bonding inter-actions. These mol-ecules run in channels parallel to the a axis through face-to-face π-π stacking inter-actions between the hy-droxy-benzene rings [centroid-centroid distances = 3.785 (3) Å] which, in turn, are connected into layers parallel to (110) by weak C-H⋯π inter-actions. A small region of electron density well removed from the main mol-ecule 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 so...
Acta crystallographica. Section E, Structure reports online, 2014
The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecu... more The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecular N-H⋯O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phenyl, pyrrole and benzene rings. In the crystal, mol-ecules are connected by pairs of N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers which associate into ribbons running along the b axis through complementary C-H⋯O inter-actions.
Acta Crystallographica Section E Structure Reports Online, 2014
The title compound, C21H17N3O3, is a new polymorph of an already published structure [Shashidhare... more The title compound, C21H17N3O3, is a new polymorph of an already published structure [Shashidharet al.(2006).Acta Cryst.E62, o4473–o4475]. The previously reported structure crystallizes in the monoclinic space groupC2/c, whereas the structure reported here is in the tetragonal space groupI41/a. The bond lengths and angles are similar in both structures. The molecule adopts an extended conformationviaintramolecular N—H...O and O—H...N 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—H...O hydrogen bonds, weak C—H...O hydrogen bonds and weak C—H...π interactions into a three-dimensional supramolecular network.
Acta Crystallographica Section E Structure Reports Online, 2014
In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the ... more 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—H...Br interactions run in channels approximately parallel to thebaxis. These chains help form parallel chains of cations through N—H...O, C—H...N and C—H...Br hydrogen bonds.
Acta Crystallographica Section E Structure Reports Online, 2014
In the title hydrated molecular salt, C22H18BrN4S+·Br−·H2O, the aromatic rings make dihedral angl... more 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 theaaxis by association of the bromide ions and the water molecules of crystallization with the cationsviaN—H...O, O—H...Br, C—H...N and C—H...Br hydrogen-bonding interactions. C—H...π and C—Br...π [3.7426 (11) Å, 161.73 (7)°] interactions are also observed, forming infinite chains extending along theb-axis direction.
Acta Crystallographica Section E Structure Reports Online, 2012
The title compound, C21H18N2O, crystallized with two independent molecules (AandB) in the asymmet... more The title compound, C21H18N2O, crystallized with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the central pyridine ring forms dihedral angles of 14.55 (13) and 39.14 (12)° with the terminal phenyl and benzene rings, respectively. The latter rings make a dihedral angle of 33.06 (13)° with each other. The corresponding values for moleculeBare 26.86 (13), 41.82 (12) and 38.99 (13)°, respectively. In the crystal, theBmolecules are linkedviaa pair of weak C—H...N hydrogen bonds, forming inversion dimers. In addition, C—H...π interactions and π–π [centroid–centroid distances = 3.5056 (16) and 3.8569 (17) Å] stacking interactions are observed.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title 1:1 cocrystal, C10H7NO4·C14H13N3O2, molecules are linked by intermolecular C—H...O, ... more In the title 1:1 cocrystal, C10H7NO4·C14H13N3O2, molecules are linked by intermolecular C—H...O, N—H...O and O—H...N hydrogen bonds, forming a three-dimensional network. In addition, π–π stacking interactions [with centroid–centroid distances of 3.5723 (19) and 3.6158 (18) Å] are observed.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C21H20N2O4, the naphthalene ring system makes a dihedral angle of 84.5 (3)... more In the title compound, C21H20N2O4, the naphthalene ring system makes a dihedral angle of 84.5 (3)° with the benzene ring, and the –C(=O)–N(H)–N(H)–C(=O)– torsion angle is 70.7 (7)°, so that the molecule is twisted. AnS(6) ring motif is formedviaan intramolecular O—H...O hydrogen bond. In the crystal, molecules are linked by N—H...O and C–H...O hydrogen bonds into supramolecular layers in theabplane.
Acta crystallographica. Section E, Crystallographic communications, 2016
In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl rin... more In the title mol-ecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intra-molecular N-H⋯O hydrogen bond. In the crystal, complementary N-H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O-H⋯N hydrogen bonds involving the water mol-ecule of crystallization. Electron density associated with an additional solvent mol-ecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015 ▸). Acta Cryst. C71, 9-18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).
Acta crystallographica. Section E, Structure reports online, 2014
In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedr... more In the title compound, C23H18BrN3OS·0.5H2O, the bromo-phenyl, phenyl and phenol rings make dihedral angles of 46.5 (1), 66.78 (8) and 15.4 (2)°, respectively, with the mean squares plane of the thia-zol-idene ring. In the crystal, the lattice water mol-ecule is hydrogen bonded to the phenol group and makes a weaker O-H⋯N connection to an inversion-related mol-ecule, forming a ring while weak pairwise C-H⋯S inter-actions involving inversion-related mol-ecules form a second ring. Both these motifs result in the formation of two-dimensional networks lying parallel to (10-1).
Acta crystallographica. Section E, Structure reports online, 2014
The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of w... more The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C-H⋯O and C-H⋯N inter-actions direct the packing into a layered structure parallel to (110).
Acta crystallographica. Section E, Structure reports online, 2014
In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as in... more In the title mol-ecule, C22H12N6, the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, mol-ecules stack along the b-axis direction via offset π-stacking [centroid-centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C-H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4).
Acta Crystallographica Section E Structure Reports Online, 2014
The asymmetric unit of the title compound, C10H17N3S, consists of three symmetry-independent mole... more 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 connectedviaN—H...N and N—H...S hydrogen bonds into chains extending along [110] that are further associated through C—H...N 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).
Acta crystallographica. Section E, Structure reports online, 2014
In the title compound, C23H20N3OS(+)·Br(-), the di-hydro-thia-zole ring (r.m.s. deviation = 0.015... more In the title compound, C23H20N3OS(+)·Br(-), the di-hydro-thia-zole ring (r.m.s. deviation = 0.015 Å) is twisted with respect to each of the C- and N-bound phenyl rings and the hy-droxy-benzene ring, making dihedral angles of 76.0 (2), 71.2 (2) and 9.8 (2)°, respectively. In the crystal, inversion-related mol-ecules are linked by association of the bromide ions with the cations via N-H⋯Br and O-H⋯Br hydrogen-bonding inter-actions. These mol-ecules run in channels parallel to the a axis through face-to-face π-π stacking inter-actions between the hy-droxy-benzene rings [centroid-centroid distances = 3.785 (3) Å] which, in turn, are connected into layers parallel to (110) by weak C-H⋯π inter-actions. A small region of electron density well removed from the main mol-ecule 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 so...
Acta crystallographica. Section E, Structure reports online, 2014
The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecu... more The title compound, C21H17N7O4, is in an 'extended' conformation aided by an intra-molecular N-H⋯O hydrogen bond. The pyrazole ring makes dihedral angles of 29.17 (6), 65.47 (4) and 9.91 (7)°, respectively, with the phenyl, pyrrole and benzene rings. In the crystal, mol-ecules are connected by pairs of N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers which associate into ribbons running along the b axis through complementary C-H⋯O inter-actions.
Acta Crystallographica Section E Structure Reports Online, 2014
The title compound, C21H17N3O3, is a new polymorph of an already published structure [Shashidhare... more The title compound, C21H17N3O3, is a new polymorph of an already published structure [Shashidharet al.(2006).Acta Cryst.E62, o4473–o4475]. The previously reported structure crystallizes in the monoclinic space groupC2/c, whereas the structure reported here is in the tetragonal space groupI41/a. The bond lengths and angles are similar in both structures. The molecule adopts an extended conformationviaintramolecular N—H...O and O—H...N 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—H...O hydrogen bonds, weak C—H...O hydrogen bonds and weak C—H...π interactions into a three-dimensional supramolecular network.
Acta Crystallographica Section E Structure Reports Online, 2014
In the title compound, C22H19N4S+·Br−·H2O, the dihedral angles between the phenyl groups and the ... more 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—H...Br interactions run in channels approximately parallel to thebaxis. These chains help form parallel chains of cations through N—H...O, C—H...N and C—H...Br hydrogen bonds.
Acta Crystallographica Section E Structure Reports Online, 2014
In the title hydrated molecular salt, C22H18BrN4S+·Br−·H2O, the aromatic rings make dihedral angl... more 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 theaaxis by association of the bromide ions and the water molecules of crystallization with the cationsviaN—H...O, O—H...Br, C—H...N and C—H...Br hydrogen-bonding interactions. C—H...π and C—Br...π [3.7426 (11) Å, 161.73 (7)°] interactions are also observed, forming infinite chains extending along theb-axis direction.
Acta Crystallographica Section E Structure Reports Online, 2012
The title compound, C21H18N2O, crystallized with two independent molecules (AandB) in the asymmet... more The title compound, C21H18N2O, crystallized with two independent molecules (AandB) in the asymmetric unit. In moleculeA, the central pyridine ring forms dihedral angles of 14.55 (13) and 39.14 (12)° with the terminal phenyl and benzene rings, respectively. The latter rings make a dihedral angle of 33.06 (13)° with each other. The corresponding values for moleculeBare 26.86 (13), 41.82 (12) and 38.99 (13)°, respectively. In the crystal, theBmolecules are linkedviaa pair of weak C—H...N hydrogen bonds, forming inversion dimers. In addition, C—H...π interactions and π–π [centroid–centroid distances = 3.5056 (16) and 3.8569 (17) Å] stacking interactions are observed.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title 1:1 cocrystal, C10H7NO4·C14H13N3O2, molecules are linked by intermolecular C—H...O, ... more In the title 1:1 cocrystal, C10H7NO4·C14H13N3O2, molecules are linked by intermolecular C—H...O, N—H...O and O—H...N hydrogen bonds, forming a three-dimensional network. In addition, π–π stacking interactions [with centroid–centroid distances of 3.5723 (19) and 3.6158 (18) Å] are observed.
Acta Crystallographica Section E Structure Reports Online, 2012
In the title compound, C21H20N2O4, the naphthalene ring system makes a dihedral angle of 84.5 (3)... more In the title compound, C21H20N2O4, the naphthalene ring system makes a dihedral angle of 84.5 (3)° with the benzene ring, and the –C(=O)–N(H)–N(H)–C(=O)– torsion angle is 70.7 (7)°, so that the molecule is twisted. AnS(6) ring motif is formedviaan intramolecular O—H...O hydrogen bond. In the crystal, molecules are linked by N—H...O and C–H...O hydrogen bonds into supramolecular layers in theabplane.
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