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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 | 2015 Dec

REPOSITORIES: biostudies-literature

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

Haslinger Simone S Laus Gerhard G Wurst Klaus K Schottenberger Herwig H

Acta crystallographica. Section E, Crystallographic communications 20151114 Pt 12

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 ...[more]

PMID: 26870543

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