Ahmad Saeed, Shafiq Muhammad, Tahir M Nawaz, Harrison William T A, Khan Islam Ullah
Department of Chemistry, Gomal University, Dera Ismail Khan, NWFP, Pakistan.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o422-3. doi: 10.1107/S1600536813004443. Epub 2013 Feb 23.
In the title compound, C16H13Cl2N3O2S, the dihedral angle between the aromatic rings is 6.62 (2)° and the C=N-N=C torsion angle is 176.2 (4)°. The thia-zine ring shows an envelope conformation, with the S atom displaced by 0.633 (6) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.037 Å). The Cl atom is an an axial conformation and is displaced by 2.015 (6) Å from the thia-zine ring plane. In the crystal, mol-ecules are linked by C-H⋯O inter-actions, generating a three-dimensional network. Very weak aromatic π-π stacking inter-actions [centroid-centroid separations = 3.928 (2) Å] are also observed.
在标题化合物C₁₆H₁₃Cl₂N₃O₂S中，芳环之间的二面角为6.62 (2)°，C=N-N=C扭转角为176.2 (4)°。噻嗪环呈信封式构象，硫原子偏离其他五个原子的平均平面0.633 (6) Å（均方根偏差 = 0.037 Å）。氯原子呈轴向构象，偏离噻嗪环平面2.015 (6) Å。在晶体中，分子通过C-H⋯O相互作用相连，形成三维网络。还观察到非常弱的芳香π-π堆积相互作用[质心-质心间距 = 3.928 (2) Å]。
