Wen Li-Rong, Xie Huai-Yuan, Wang Shu-Wen
College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 25;65(Pt 5):o1116. doi: 10.1107/S1600536809014792.
In the mol-ecule of the title compound, C(14)H(8)Cl(2)N(4)S, all the ring atoms in the pyrazolopyrimidine system are almost coplanar, the largest deviation from the mean plane being 0.027 (2) Å for a C atom. The conformation of the methyl-sulfanyl group is anti-periplanar, with a torsion angle of -176.7 (2)°. A weak inter-molecular C-H⋯N hydrogen bond and a Cl⋯N halogen bond [Cl⋯N = 3.196 (5) Å] with a nearly linear N⋯Cl-C angle [174.2 (1)°] link the mol-ecules into a two-dimensional assembly. Face-to-face π-π stacking, with a centroid-centroid separation of 3.557 (2) Å and an angle of 7.1 (1)° between the two planes, completes the inter-molecular inter-actions in the solid state.
在标题化合物C₁₄H₈Cl₂N₄S的分子中,吡唑并嘧啶体系中的所有环原子几乎共面,C原子与平均平面的最大偏差为0.027(2)Å。甲硫基的构象为反式共平面,扭转角为-176.7(2)°。一个弱的分子间C-H⋯N氢键和一个Cl⋯N卤键[Cl⋯N = 3.196(5)Å],其N⋯Cl-C角近似为线性[174.2(1)°],将分子连接成二维聚集体。面对面的π-π堆积,质心间距为3.557(2)Å,两个平面之间的夹角为7.1(1)°,完成了固态下的分子间相互作用。