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6-氯-9-(2-硝基-苯基-磺酰基)-9H-嘌呤

6-Chloro-9-(2-nitro-phenyl-sulfon-yl)-9H-purine.

作者信息

Wang Ning-Yu, Deng Mei, Xia Yong, Yu Luo-Ting

机构信息

State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 23;67(Pt 3):o687. doi: 10.1107/S1600536811003102.

DOI:10.1107/S1600536811003102
PMID:21522432
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3052074/
Abstract

The title compound, C(11)H(6)ClN(5)O(4)S, crystallized with two independent mol-ecules in the asymmetric unit. The benzene ring makes dihedral angles of 66.46 (8) and 85.77 (9)° with the mean plane of the purine ring in the two mol-ecules. In the crystal, inter-molecular π-π stacking inter-actions [centroid-centroid distance = 3.8968 (12) Å], C-Cl⋯π inter-actions [Cl⋯centroid = 3.2505 (10) Å, C-Cl⋯centroid = 161.56 (18)°] and non-classical C-H⋯O and C-H⋯N hydrogen bonds link the molecules.

摘要

标题化合物C(11)H(6)ClN(5)O(4)S在不对称单元中结晶出两个独立分子。在这两个分子中，苯环与嘌呤环的平均平面的二面角分别为66.46 (8)°和85.77 (9)°。在晶体中，分子间的π-π堆积相互作用[质心-质心距离 = 3.8968 (12) Å]、C-Cl⋯π相互作用[Cl⋯质心 = 3.2505 (10) Å，C-Cl⋯质心 = 161.56 (18)°]以及非经典的C-H⋯O和C-H⋯N氢键将分子连接起来。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e223/3052074/ae91c9df4de4/e-67-0o687-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e223/3052074/a0216eb3d946/e-67-0o687-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e223/3052074/ae91c9df4de4/e-67-0o687-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e223/3052074/a0216eb3d946/e-67-0o687-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e223/3052074/ae91c9df4de4/e-67-0o687-fig2.jpg

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