Fan Chong-Guang, Chen Jian-Cun, Dai Hong, Wei Yun-Hua, Shi Yu-Jun
College of Chemistry and Chemical Engineering, Nantong University, Nantong 226019, Peoples' Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3122. doi: 10.1107/S1600536812042274. Epub 2012 Oct 13.
In the title mol-ecule, C(16)H(16)BrN(5)O(3)S, the 1,3,4-thia-diazole ring is situated under the benzene ring, forming a dihedral angle of 86.6 (2)°, and with an S⋯Cg (where Cg is the centroid of the benzene ring) distance of 3.312 (3) Å. The benzene and 1,3,4-thia-diazole rings form dihedral angles of 83.8 (3) and 57.7 (2)°, respectively, with the central pyrazole ring. In the absence of classical hydrogen bonds, the crystal packing is stabilized by a C-H⋯π inter-action..
在标题分子C(16)H(16)BrN(5)O(3)S中,1,3,4-噻二唑环位于苯环下方,形成的二面角为86.6 (2)°,S⋯Cg(其中Cg是苯环的质心)距离为3.312 (3) Å。苯环和1,3,4-噻二唑环与中心吡唑环分别形成83.8 (3)°和57.7 (2)°的二面角。在没有经典氢键的情况下,晶体堆积通过C-H⋯π相互作用得以稳定。