Zeng Xiao-Hua, Liu Xiao-Ling, Deng Shou-Heng, Chen Ping, Wang Hong-Mei
Acta Crystallogr Sect E Struct Rep Online. 2009 Sep 30;65(Pt 10):o2583-4. doi: 10.1107/S160053680903788X.
In the title compound, C(19)H(16)ClN(5)O(2), the triazolopyrimidine ring system is essentially planar, with a maximum displacement of 0.021 (4) Å, and forms dihedral angles of 1.09 (9) and 87.74 (9)° with the phenyl and benzene rings, respectively. Short intra-molecular C-H⋯O and C-H⋯N hydrogen-bonding inter-actions occur within the molecule. In the crystal structure, mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds into chains parallel to the b axis. In addition, π-π stacking inter-actions involving the triazole and pyrimidine rings of adjacent mol-ecules are observed, with centroid-centroid distances of 3.600 (3) Å.
在标题化合物C(19)H(16)ClN(5)O(2)中,三唑并嘧啶环系基本呈平面状,最大位移为0.021 (4) Å,与苯环和苯基环分别形成1.09 (9)°和87.74 (9)°的二面角。分子内存在短程C-H⋯O和C-H⋯N氢键相互作用。在晶体结构中,分子通过分子间C-H⋯O氢键连接成平行于b轴的链。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3.600 (3) Å。