Acta Crystallographica Section E

Structure Reports Online

Volume 68, Part 11 (November 2012)


organic compounds



mw2084 scheme

Acta Cryst. (2012). E68, o3132    [ doi:10.1107/S1600536812041839 ]

1-[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-1H-1,2,3-triazol-4-yl]hexan-1-one

J. A. Key, C. W. Cairo and R. McDonald

Abstract: The title compound, C15H17N5O2, was synthesized as part of a series of benzoxadiazole analogs which were examined for fluorescent properties by Cu-catalysed azide-alkyne cycloaddition (CuAAC) of a 4-azidomethyl-benzoxadiazole substrate. The structure shows a nearly coplanar orientation of the hexanone keto group and the 1,2,3-triazole ring [dihedral angle = 4.3 (3)°], while the benzoxadiazole and triazole groups are much more severely inclined [dihedral angle = 70.87 (4)°]. In the crystal, weak C-H...N interactions connect translationally-related triazole rings, while another set of C-H...N interactions is formed between inversion-related benzoxadiazole units, forming a three-dimensional network. The crystal studied was a non-merohedral twin with refined value of the twin fraction of 0.2289 (16).


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