Wang Wei, Jia Wei-Min, Xu Chao, Wu Wen-Peng, Liu Qing-Lei
Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3135. doi: 10.1107/S1600536811043777. Epub 2011 Oct 29.
In the title compound, C(25)H(21)N(5)O(3)S·CH(2)Cl(2), the dichloro-methane solvent mol-ecule is disordered over four positions, with an occupancy ratio of 0.271 (3):0.3884 (18):0.298 (2):0.0424 (15). The 1,2,4-triazole ring makes dihedral angles of 47.3 (2)/87.3 (2) and 3.6 (2)° with the phenyl and nitro-phenyl rings, respectively. An intra-molecular C-H⋯S hydrogen bond results in the formation of an almost planar six-membered ring [r.m.s. derivation = 0.0051 (2) Å]. Inter-molecular C-H⋯O hydrogen bonding consolidates the structure.
在标题化合物C(25)H(21)N(5)O(3)S·CH(2)Cl(2)中,二氯甲烷溶剂分子在四个位置上无序分布,占有率分别为0.271 (3):0.3884 (18):0.298 (2):0.0424 (15)。1,2,4 - 三唑环与苯环和硝基苯环的二面角分别为47.3 (2)/87.3 (2)和3.6 (2)°。分子内C - H⋯S氢键导致形成一个几乎平面的六元环[r.m.s.偏差 = 0.0051 (2) Å]。分子间C - H⋯O氢键巩固了结构。