[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3297
[ doi:10.1107/S1600536812044868 ]

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

P. Selvarathy Grace, S. R. Jebas, B. Ravindran Durai Nayagam and D. Schollmeyer

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 methylene group, forming a dihedral angle of 81.87 (15)°. In the crystal, molecules 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...[pi] and [pi]-[pi] [centroid-centroid distance between the five- and six-membered rings of the benzotriazole ring system = 3.595 (3) Å] interactions.


Copyright © International Union of Crystallography
IUCr Webmaster