Fun Hoong-Kun, Quah Ching Kheng, Kalluraya Balakrishna
Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o1005-6. doi: 10.1107/S1600536811010786. Epub 2011 Mar 31.
In the title compound, C(20)H(17)N(7)O(2)S (systematic name: 3-(4-methyl-phen-yl)-4-{3-[(phenyl-amino)-meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-1,2,3-oxadiazol-3-ium-5-olate), the 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The oxadiazol-3-ium ring makes dihedral angles of 57.99 (6) and 54.48 (6)° with the phenyl and benzene rings, respectively, while the 1,2,4-triazole ring forms corresponding angles of 37.35 (6) and 73.89 (6)°. The dihedral angle between the oxadiazol-3-ium and 1,2,4-triazole rings is 21.12 (6)°. In the crystal, the mol-ecules are linked via inter-molecular N-H⋯O and C-H⋯N hydrogen bonds into a layer parallel to the (100) plane. The crystal structure is further consolidated by C-H⋯π inter-actions. An intra-molecular C-H⋯O hydrogen bond is also observed, which generates an S(6) ring motif.
在标题化合物C(20)H(17)N(7)O(2)S（系统名称：3-(4-甲基苯基)-4-{3-[(苯基氨基)甲基]-7H-1,2,4-三唑并[3,4-b][1,3,4]噻二嗪-6-基}-1,2,3-恶二唑-3-鎓-5-醇盐）中，3,6-二氢-2H-1,3,4-噻二嗪环呈半船式构象。恶二唑-3-鎓环与苯环和苯基环分别形成57.99 (6)°和54.48 (6)°的二面角，而1,2,4-三唑环形成相应的37.35 (6)°和73.89 (6)°的角度。恶二唑-3-鎓环与1,2,4-三唑环之间的二面角为21.12 (6)°。在晶体中，分子通过分子间的N-H⋯O和C-H⋯N氢键连接成平行于(100)平面的层。晶体结构通过C-H⋯π相互作用进一步巩固。还观察到分子内的C-H⋯O氢键，其产生一个S(6)环 motif。
