Fun Hoong-Kun, Loh Wan-Sin, Kalluraya Balakrishna
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1177-8. doi: 10.1107/S1600536811013912. Epub 2011 Apr 22.
The title compound, C(18)H(13)ClN(6)O(2)S, exists in trans and cis configurations with respect to the acyclic C=N bonds [C=N = 1.2837 (15) and 1.3000 (14) Å, respectively]. The 3,6-dihydro-2H-1,3,4-thia-diazine ring adopts a half-boat conformation. The sydnone ring is approximately planar [maximum deviation = 0.002 (1) Å] and forms dihedral angles of 50.45 (7) and 61.21 (6)° with the aromatic rings. In the crystal, inter-molecular N-H⋯N, C-H⋯Cl and C-H⋯S hydrogen bonds link the mol-ecules into layers parallel to ab plane. The crystal packing is stabilized by C-H⋯π inter-actions and further consolidated by π-π inter-actions involving the phenyl rings [centroid-centroid distance = 3.6306 (7) Å].
标题化合物C(18)H(13)ClN(6)O(2)S，相对于无环C=N键存在反式和顺式构型[C=N分别为1.2837 (15)和1.3000 (14) Å]。3,6-二氢-2H-1,3,4-噻二嗪环呈半船式构象。 sydnone环近似平面[最大偏差 = 0.002 (1) Å]，与芳环形成的二面角分别为50.45 (7)°和61.21 (6)°。在晶体中，分子间的N-H⋯N、C-H⋯Cl和C-H⋯S氢键将分子连接成平行于ab平面的层。晶体堆积通过C-H⋯π相互作用得以稳定，并通过涉及苯环的π-π相互作用进一步巩固[质心-质心距离 = 3.6306 (7) Å]。
