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Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate.

ABSTRACT: The title compound, C12H11N5·2H2O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide-alkyne cyclo-addition from 2-azido-1-methyl-imidazole and phenyl-ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol-ecules are connected into [010] chains by O-H⋯O hydrogen bonds, while O-H⋯N hydrogen bonds connect the water mol-ecules to the organic mol-ecules, generating corrugated (100) sheets.

SUBMITTER: Haslinger S

PROVIDER: S-EPMC4719915 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4-phenyl-1-{2-[(2,4,6-tri-methyl-phen-yl)selan-yl]phen-yl}-1H-1,2,3-triazole.

Project description:In the title compound, C23H21N3Se, the C-bound phenyl ring is almost coplanar with the central five-membered ring [dihedral angle = 2.84?(10)°], but the N-bound benzene ring is inclined [dihedral angle = 47.52?(10)°]. The dihedral angle between the Se-bound rings is 69.24?(9)°. An intra-molecular Se?N inter-action of 3.0248?(15)?Å is noted. In the crystal, C-H?? inter-actions connect mol-ecules into double layers that stack along the a axis with no directional inter-actions between them.

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3-Ethyl-4-[3-(1H-imidazol-1-yl)prop-yl]-5-phenyl-4H-1,2,4-triazole dihydrate.

Project description:In the title compound, C(16)H(19)N(5)·2H(2)O, the triazole ring makes dihedral angles of 70.61 (6) and 41.89 (8)°, respectively, with the imidazole and benzene rings. The water mol-ecules are involved in inter-molecular O-H⋯N and O-H⋯O hydrogen bonds, which stabilize the crystal packing.

| S-EPMC3008975 | biostudies-literature

Crystal structure of 1-{2-[(2-meth-oxy-phen-yl)selan-yl]phen-yl}-4-phenyl-1H-1,2,3-triazole.

Project description:In the title compound, C21H17N3OSe, the dihedral angles between the central five-membered ring and the C- and N-bound rings are 17.89?(10) and 42.35?(10)°, respectively, indicating the mol-ecule is twisted. The dihedral angle between the Se-bound rings is 85.36?(10)°. A close intra-molecular Se?O contact of 2.8507?(13)?Å is noted. In the crystal, C-H?O, C-H?N and C-H?? inter-actions lead to the formation of supra-molecular layers parallel to (011); these stack with no specific inter-molecular inter-actions between them.

| S-EPMC4350762 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-cadmium dihydrate.

Project description:In the title complex, [Cd(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Cd(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and by five O atoms from four water mol-ecules and one monodentate sulfate anion in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.651?(12):0.349?(12) ratio. In the crystal, adjacent mol-ecules are linked through O-H?O and O-H?N hydrogen bonds into a three-dimensional network.

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Methyl 5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C8H9N5O2, contains two independent mol-ecules (A and B) in which the dihedral angles between the triazole and pyrazole rings are 4.80?(14) and 8.45?(16)°. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds into supra-molecular independent A and B chains propagating along the b-axis direction. The crystal structure also features ?-? stacking between the aromatic rings of adjacent chains, the centroid-centroid separations being 3.8001?(15), 3.8078?(17), 3.8190?(14) and 3.8421?(15)?Å.

| S-EPMC4120607 | biostudies-literature

4-[5-(4-Fluoro-phen-yl)-1-(4-phenyl-1,3-thia-zol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methyl-1-(4-methyl-phenyl)-1H-1,2,3-triazole.

Project description:In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluoro-benzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56?(17), 6.03?(19) and 73.1?(2)°, respectively] so that to a first approximation the mol-ecule has a T-shape. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?F (involving a bifurcated F atom), C-H?S and C-H?? inter-actions.

| S-EPMC3629653 | biostudies-literature

Tetra-aqua-{1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole}sulfato-zinc(II) dihydrate.

Project description:In the title complex, [Zn(SO(4))(C(9)H(8)N(6))(H(2)O)(4)]·2H(2)O, the Zn(II) ion is six-coordinated by one N atom from a 1-[(1H-1,2,3-benzotriazol-1-yl)meth-yl]-1H-1,2,4-triazole ligand and five O atoms from one monodentate sulfate anion and four water mol-ecules in a distorted octa-hedral geometry. The sulfate tetra-hedron is rotationally disordered over two positions in a 0.618 (19):0.382 (19) ratio. In the crystal, adjacent mol-ecules are linked through O-H⋯O and O-H⋯N hydrogen bonds involving the cation, the anion, and the coordinated and uncoordinated water mol-ecules into a three-dimensional network.

| S-EPMC3008971 | biostudies-literature

Crystal structure of 4-amino-3-(3-methyl-5-phenyl-1H-pyrazol-1-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C12H12N6S, the dihedral angles between the central pyrazole ring and the pendant triazole and benzene rings are 68.01?(4) and 59.83?(9)°, respectively. In the crystal, mol-ecules are linked by N-H?N and N-H?S hydrogen bonds, generating (10-1) sheets.

| S-EPMC4459321 | biostudies-literature

5-Methyl-N'-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-yl-idene]-1-phenyl-1H-1,2,3-triazole-4-carbohydrazide.

Project description:In the title compound, C18H14N6O2, the benzene ring is slightly twisted out of the plane of the 1,2,3-triazole ring (r.m.s. deviation = 0.010?Å), forming a dihedral angle of 6.20?(13)°. The nine non-H ring atoms of the fused five- and six-membered ring system are almost coplanar (r.m.s. deviation = 0.032?Å). The near coplanarity in the central residue is consolidated by an intra-molecular bifurcated N-H?(O,N) hydrogen bond. The conformation about the N=C bond is Z. In the crystal, supra-molecular chains along [101] are sustained by N-H?O hydrogen bonds and C-H?O inter-actions. These are consolidated into a three-dimensional architecture by C-H?? and ?-? inter-actions; the latter occur between centrosymmetrically related 1,2,3-triazole rings [centroid-centroid distance = 3.6056?(14)?Å].

| S-EPMC3629624 | biostudies-literature

Crystal structure of 5-(4,5-di-hydro-1H-imidazol-2-yl)-3-methyl-1-phenyl-1H-pyrazolo-[3,4-b]pyrazin-6-amine.

Project description:In the title compound, C15H15N7, the phenyl ring is inclined by 19.86?(5)° to the mean plane of the pyrazolo-[3,4-b]pyrazine core. In the crystal, N-H?N and C-H?N hydrogen bonds form [010] chains, which stack via ?-? inter-actions [centroid-centroid distance between the pyrazole rings = 3.4322?(7)?Å].

| S-EPMC4257272 | biostudies-literature

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