Camargo Leandro R S, Zukerman-Schpector Julio, Deobald Anna M, Braga Antonio L, Tiekink Edward R T
Departmento de Química, Universidade Federal de São Carlos, 13565-905 São Carlos, SP, Brazil.
Departmento de Química, Universidade Federal de Santa Maria, 97105-900 Santa Maria, RS, Brazil.
Acta Crystallogr E Crystallogr Commun. 2015 Feb 25;71(Pt 3):o200-1. doi: 10.1107/S2056989015003242. eCollection 2015 Mar 1.
Two independent mol-ecules, A and B, comprise the asymmetric unit of the title compound, C20H21N3OSe. While the benzene ring directly bound to the central triazole ring is inclined to the same extent in both mol-ecules [dihedral angles = 40.41 (12) (mol-ecule A) and 44.14 (12)° (B)], greater differences are apparent in the dihedral angles between the Se-bound rings, i.e. 74.28 (12) (mol-ecule A) and 89.91 (11)° (B). Close intra-molecular Se⋯N inter-actions of 2.9311 (18) (mol-ecule A) and 2.9482 (18) Å (B) are noted. In the crystal, supra-molecular chains along the a axis are formed via O-H⋯N hydrogen bonding. These are connected into layers via C-H⋯O and C-H⋯N inter-actions; these stack along (01-1) without directional inter-molecular inter-actions between them.
两个独立的分子A和B构成了标题化合物C20H21N3OSe的不对称单元。在这两个分子中，直接与中心三唑环相连的苯环倾斜程度相同[二面角 = 40.41 (12)°（分子A）和44.14 (12)°（分子B）]，但与硒相连的环之间的二面角差异更为明显，即74.28 (12)°（分子A）和89.91 (11)°（分子B）。注意到分子内存在紧密的硒⋯氮相互作用，距离分别为2.9311 (18) Å（分子A）和2.9482 (18) Å（分子B）。在晶体中，沿着a轴通过O—H⋯N氢键形成超分子链。这些链通过C—H⋯O和C—H⋯N相互作用连接成层；它们沿着(01-1)堆叠，层与层之间没有定向的分子间相互作用。
