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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-甲基苯磺酰胺

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

作者信息

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

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Aug 1;68(Pt 8):o2590-1. doi: 10.1107/S1600536812033375. Epub 2012 Jul 28.

Abstract

In the title compound, C(22)H(23)BrN(4)O(4)S(2), the benzene rings bridged by the sulfonamide group are tilted relative to each other by 68.9 (1)° and the dihedral angle between the sulfur-bridged pyrimidine and benzene rings is 69.7 (1)°. The mol-ecular conformation is stabilized by a weak intra-molecular π-π stacking inter-action between the pyrimidine and the 4-methylbenzene rings [centroid-centroid distance = 3.934 (2) Å]. The morpholine ring adopts a chair conformation and is disordered over two positions with an occupancy ratio of 0.853 (6):0.147 (6). In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds into chains extending along the a axis and further, through C-H⋯N and C-H⋯O inter-actions, into a three-dimensional supramolecular structure.

摘要

在标题化合物C₂₂H₂₃BrN₄O₄S₂中,由磺酰胺基团桥连的苯环彼此倾斜68.9(1)°,硫桥连的嘧啶环与苯环之间的二面角为69.7(1)°。分子构象通过嘧啶环与4-甲基苯环之间的弱分子内π-π堆积相互作用得以稳定[质心间距 = 3.934(2)Å]。吗啉环呈椅式构象,在两个位置上无序,占有率比为0.853(6):0.147(6)。在晶体中,分子通过N - H⋯O氢键连接成沿a轴延伸的链,并且进一步通过C - H⋯N和C - H⋯O相互作用形成三维超分子结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ec27/3415028/04be2dfb17ff/e-68-o2590-fig1.jpg

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