Chernyshev Victor M, Pyatakov Dmitriy A, Suponitsky Kyrill Yu
South-Russia State Technical University, 346428 Novocherkassk, Russian Federation.
Acta Crystallogr Sect E Struct Rep Online. 2013 Sep 25;69(Pt 10):o1586-7. doi: 10.1107/S1600536813025853. eCollection 2013.
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.
在标题化合物C20H22N5O(+)·Br(-)·C2H6O中，双环阳离子的四氢嘧啶环呈半椅式构象，苯基和甲基取代基处于平伏取向。氨基与1,2,4 - 三唑环几乎共面[平面间夹角 = 4.08 (8)°]，且具有略微的锥体构型。苯甲酰基的三唑环和苯环的平均平面形成88.58 (7)°的二面角。在晶体中，N - H⋯Br、N - H⋯O和O - H⋯Br氢键将阳离子、阴离子和乙醇分子连接成平行于bc平面的层。
