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2-Amino-5-methyl-3-(2-oxo-2-phenyl-eth-yl)-7-phenyl-4,5,6,7-tetra-hydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate.

ABSTRACT: In the title compound, C20H22N5O(+)·Br(-)·C2H6O, the tetra-hydro-pyrimidine 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 mol-ecules into layers parallel to the bc plane.

SUBMITTER: Chernyshev VM 

PROVIDER: S-EPMC3790443 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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2-Amino-5-methyl-3-(2-oxo-2-phenyl-eth-yl)-7-phenyl-4,5,6,7-tetra-hydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide ethanol monosolvate.

Chernyshev Victor M VM   Pyatakov Dmitriy A DA   Suponitsky Kyrill Yu KY  

Acta crystallographica. Section E, Structure reports online 20130925 Pt 10

In the title compound, C20H22N5O(+)·Br(-)·C2H6O, the tetra-hydro-pyrimidine 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-  ...[more]

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