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N-(2-{[5-溴-2-(吗啉-4-基)嘧啶-4-基]硫烷基}-4-甲氧基苯基)-4-氯苯磺酰胺

N-(2-{[5-Bromo-2-(morpholin-4-yl)pyrimidin-4-yl]sulfan-yl}-4-meth-oxy-phen-yl)-4-chloro-benzene-sulfonamide.

作者信息

Kumar Mohan, Mallesha L, Sridhar M A, Kapoor Kamini, Gupta Vivek K, Kant Rajni

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2800. doi: 10.1107/S1600536812036689. Epub 2012 Aug 31.

Abstract

In the title compound, C(21)H(20)BrClN(4)O(4)S(2), the benzene rings bridged by the sulfonamide group are tilted relative to each other by a dihedral angle of 70.2 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 69.5 (1)°. The mol-ecular conformation is stabilized by a weak intra-molecular π-π stacking inter-action between the pyrimidine and the 4-chloro-benzene rings [centroid-centroid distance = 3.978 (2) Å]. The morpholine ring adopts a chair conformation. In the crystal, mol-ecules are linked into inversion dimers by pairs of C-H⋯N hydrogen bonds and these dimers are further connected by N-H⋯O hydrogen bonds, forming a tape along the a axis.

摘要

在标题化合物C₂₁H₂₀BrClN₄O₄S₂中,由磺酰胺基团桥连的苯环彼此间倾斜,二面角为70.2(1)°,硫桥连的嘧啶环与苯环之间的二面角为69.5(1)°。分子构象通过嘧啶环与4 - 氯苯环之间的弱分子内π - π堆积相互作用得以稳定[质心 - 质心距离 = 3.978(2)Å]。吗啉环呈椅式构象。在晶体中,分子通过成对的C - H⋯N氢键连接成反演二聚体,这些二聚体进一步通过N - H⋯O氢键连接,沿a轴形成一条带。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9fa6/3435827/6360a6621d9c/e-68-o2800-fig1.jpg

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