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1-Benzyl-1H-benzotriazole 3-oxide monohydrate.

ABSTRACT: In the title hydrate, C13H11N3O·H2O, the benzotriazole ring system is planar (r.m.s. deviation = 0.007?Å) and is almost orthogonal to the phenyl ring to which it is linked by a methyl-ene group, forming a dihedral angle of 81.87?(15)°. In the crystal, mol-ecules are linked into chains along [001] by O-H?O hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C-H?O, C-H?? and ?-? [centroid-centroid distance between the five- and six-membered rings of the benzotriazole ring system = 3.595?(3)?Å] inter-actions.

SUBMITTER: Selvarathy Grace P

PROVIDER: S-EPMC3588841 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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1-Benzyl-1H-benzotriazole 3-oxide monohydrate.

Selvarathy Grace P P Jebas Samuel Robinson SR Ravindran Durai Nayagam B B Schollmeyer Dieter D

Acta crystallographica. Section E, Structure reports online 20121107 Pt 12

In the title hydrate, C13H11N3O·H2O, the benzotriazole ring system is planar (r.m.s. deviation = 0.007 Å) and is almost orthogonal to the phenyl ring to which it is linked by a methyl-ene group, forming a dihedral angle of 81.87 (15)°. In the crystal, mol-ecules are linked into chains along [001] by O-H⋯O hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C-H⋯O, C-H⋯π and π-π [centroid-centroid distance between the five- and six-membered rings of the benzotriazo ...[more]

PMID: 23468806

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