Wang Hong-Mei, Deng Shou-Heng, Zeng Xiao-Hua, Chen Ping, Chen Li-Li
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 31;66(Pt 11):o2990-1. doi: 10.1107/S160053681004300X.
In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021 (4) Å] and forms dihedral angles of 41.17 (9) and 67.99 (8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions with an ccupancy ratio of 0.77:0.23. An intra-molecular C-H⋯O hydrogen-bonding inter-action stabilizes the mol-ecular conformation. In the crystal, mol-ecules are linked by inter-molecular C-H⋯O and C-H⋯N hydrogen bonds into a three-dimensional network. In addition, π-π stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.545 (1) Å.
在标题化合物C₂₁H₂₁N₅O₂中，三唑并嘧啶环系基本呈平面状[最大位移 = 0.021 (4) Å]，与苯环和苯基环分别形成41.17 (9)°和67.99 (8)°的二面角。正丁基侧链在两个位置上无序排列，占有率为0.77:0.23。分子内C—H⋯O氢键相互作用稳定了分子构象。在晶体中，分子通过分子间C—H⋯O和C—H⋯N氢键连接成三维网络。此外，观察到相邻分子的三唑环和嘧啶环之间存在π-π堆积相互作用，质心间距为3.545 (1) Å。
