Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 10 (October 2013)


organic compounds



aa2095 scheme

Acta Cryst. (2013). E69, o1586-o1587    [ doi:10.1107/S1600536813025853 ]

2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate

V. M. Chernyshev, D. A. Pyatakov and K. Y. Suponitsky

Abstract: In the title compound, C20H22N5O+·Br-·C2H6O, the tetrahydropyrimidine ring of the bicyclic cation adopts a half-chair conformation with an equatorial orientation of the phenyl and methyl substituents. The amino group is nearly coplanar with the 1,2,4-triazole ring [interplanar angle = 4.08 (8)°] and has a slightly pyramidal configuration. The mean planes of the triazole ring and the benzene ring of the phenacyl group form a dihedral angle of 88.58 (7)°. In the crystal, N-H...Br, N-H...O and O-H...Br hydrogen bonds link the cations, anions and ethanol molecules into layers parallel to the bc plane.


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