Goh Jia Hao, Fun Hoong-Kun, Kalluraya B
Acta Crystallogr Sect E Struct Rep Online. 2010 May 22;66(Pt 6):o1394-5. doi: 10.1107/S1600536810017812.
In the title sydnone compound, C(24)H(18)N(6)O(3)S {systematic name: 4-[3-(1-naphthyl-oxymeth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-p-tolyl-4,5-dihydro-1,2,3-oxadiazol-3-ium-5-olate} an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The essentially planar 1,2,3-oxadiazole and 1,2,4-triazole rings [maximum deviations of 0.006 (1) and 0.008 (1) Å, respectively] are inclined to one another at inter-planar angle of 44.11 (4)°. The naphthalene unit forms an inter-planar angle of 66.40 (4)° with the 1,2,4-triazole ring. In the crystal packing, pairs of inter-molecular C-H⋯O hydrogen bonds link adjacent mol-ecules into dimers incorporating R(2) (2)(12) ring motifs. Further stabilization is provided by weak C-H⋯π inter-actions.
在标题中的 sydnone 化合物 C(24)H(18)N(6)O(3)S {系统名称:4-[3-(1-萘氧基甲基)-7H-1,2,4-三唑并[3,4-b][1,3,4]噻二嗪-6-基]-3-对甲苯基-4,5-二氢-1,2,3-恶二唑-3-鎓-5-醇盐} 中,分子内的 C-H⋯O 氢键生成了一个 S(6) 环模式。3,6-二氢-1,3,4-噻二嗪环呈扭船构象。基本平面的 1,2,3-恶二唑环和 1,2,4-三唑环 [最大偏差分别为 0.006 (1) 和 0.008 (1) Å] 以 44.11 (4)° 的面间角相互倾斜。萘单元与 1,2,4-三唑环形成 66.40 (4)° 的面间角。在晶体堆积中,分子间的 C-H⋯O 氢键对将相邻分子连接成包含 R(2) (2)(12) 环模式的二聚体。弱 C-H⋯π 相互作用提供了进一步的稳定性。