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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]-2,4,6-三甲基苯磺酰胺

N-[2-(5-Bromo-2-morpholin-4-ylpyrim-idin-4-ylsulfan-yl)-4-meth-oxy-phen-yl]-2,4,6-trimethyl-benzene-sulfonamide.

作者信息

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

机构信息

Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570 006, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3061. doi: 10.1107/S1600536812040792. Epub 2012 Oct 3.

Abstract

In the title compound, C(24)H(27)BrN(4)O(4)S(2), the mol-ecule is twisted at the sulfonyl S atom with a C-S(O(2))-N(H)-C torsion angle of 62.6 (3)°. The benzene rings bridged by the sulfonamide group are tilted to each other by a dihedral angle of 60.6 (1)°. The dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 62.7 (1)°. The morpholine ring adopts a chair conformation. The mol-ecular conformation is stabilized by a weak intra-molecular π-π stacking inter-action between the pyrimidine and the 2,4,6-trimethyl-benzene rings [centroid-centroid distance = 3.793 (2) Å]. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into a chain along the b axis.

摘要

在标题化合物C₂₄H₂₇BrN₄O₄S₂中,分子在磺酰基S原子处发生扭曲,C-S(O₂)-N(H)-C扭转角为62.6 (3)°。由磺酰胺基团桥连的苯环彼此倾斜,二面角为60.6 (1)°。硫桥连的嘧啶环与苯环之间的二面角为62.7 (1)°。吗啉环呈椅式构象。分子构象通过嘧啶环与2,4,6-三甲基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 = 3.793 (2) Å]。在晶体中,分子通过N-H⋯O氢键沿b轴连接成链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e155/3515169/5f0b897f2965/e-68-o3061-fig1.jpg

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