Du Hai-Tang, Du Hai-Jun
Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 31;64(Pt 8):o1634. doi: 10.1107/S1600536808023544.
In the mol-ecule of the title compound, C(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented at dihedral angles of 5.32 (4) and 9.41 (4)°, respectively with respect to trimethoxy-phenyl and pyridine rings. Intra-molecular C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds result in the formation of a nearly planar six-membered ring, which is oriented at a dihedral angle of 3.07 (5)° with respect to the central heterocylic ring system, and non-planar six- and five-membered rings having twist and envelope conformations, respectively. In the crystal structure, inter-molecular C-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules. There is a C-H⋯π contact between the pyridine ring and a methyl group and a π-π contact between the central heterocylic ring system and the trimethoxy-phenyl ring [centroid-centroid distance = 3.758 (1) Å].
在标题化合物C(17)H(15)N(5)O(3)S的分子中，平面中心杂环系统相对于三甲氧基苯基环和吡啶环的二面角分别为5.32 (4)°和9.41 (4)°。分子内的C-H⋯N、C-H⋯O和C-H⋯S氢键导致形成一个近乎平面的六元环，该六元环相对于中心杂环系统的二面角为3.07 (5)°，以及分别具有扭曲和信封构象的非平面六元环和五元环。在晶体结构中，分子间的C-H⋯N和C-H⋯O氢键连接分子。吡啶环与一个甲基之间存在C-H⋯π接触，中心杂环系统与三甲氧基苯基环之间存在π-π接触[质心-质心距离 = 3.758 (1) Å]。
