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7-(2,4-二氯苯基)-2-甲基硫代吡唑并[1,5-a]嘧啶-3-腈

7-(2,4-Dichloro-phen-yl)-2-methyl-sulfanyl-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

作者信息

Wen Li-Rong, Xie Huai-Yuan, Wang Shu-Wen

机构信息

College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 25;65(Pt 5):o1116. doi: 10.1107/S1600536809014792.

Abstract

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.

摘要

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。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ee91/2977792/876a43b7ade6/e-65-o1116-fig1.jpg

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