Fun Hoong-Kun, Quah Ching Kheng, Kalluraya Balakrishna
Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2668-9. doi: 10.1107/S1600536811037287. Epub 2011 Sep 17.
The title compound, C(15)H(16)N(6)O(2)S, exists in a trans configuration with respect to the acyclic N=C bond. The 1,2,3-oxadiazol-3-ium ring makes dihedral angles of 10.59 (8) and 73.94 (8)°, respectively, with the 1,2,4-triazole and benzene rings. The mol-ecular structure is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked into inversion dimers by pairs of inter-molecular N-H⋯S hydrogen bonds, generating eight-membered R(2) (2)(8) ring motifs. The dimers are further connected by C-H⋯O hydrogen bonds, forming a sheet parallel to the bc plane. The ethyl group is disordered over two sets of sites with occupancies of 0.744 (7) and 0.256 (7).
标题化合物C(15)H(16)N(6)O(2)S以反式构型存在于无环N = C键中。1,2,3 - 恶二唑 - 3 - 鎓环分别与1,2,4 - 三唑环和苯环形成10.59 (8)°和73.94 (8)°的二面角。分子结构通过分子内C - H⋯S氢键得以稳定，该氢键形成一个S(6)环模式。在晶体中，分子通过分子间N - H⋯S氢键对连接成反演二聚体，形成八元R(2) (2)(8)环模式。二聚体通过C - H⋯O氢键进一步连接，形成平行于bc平面的片层。乙基在两组位置上无序分布，占有率分别为0.744 (7)和0.256 (7)。
