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1-(2,4-二氯苄基)-4-[(4-甲基苯基)磺酰基]哌嗪的一种未知溶剂化物。

An unknown solvate of 1-(2,4-di-chloro-benz-yl)-4-[(4-methyl-phen-yl)sulfon-yl]piperazine.

作者信息

Sreenivasa S, Manojkumar K E, Anitha H C, Suchetan P A, Palakshamurthy B S, Jayashree Yenagi, Tonannavar J

机构信息

Department of Studies and Research in Chemistry, Tumkur University, Tumkur, Karnataka 572 103, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 24;69(Pt 5):o782. doi: 10.1107/S160053681301012X. Print 2013 May 1.

Abstract

In the title compound, C18H20Cl2N2O2S, the piperazine ring adopts a chair conformation. The dihedral angle between the sulfonyl-bound benzene ring and the best-fit plane through the six non-H atoms of the piperazine ring is 72.22 (12)°; those between the di-chloro-benzene ring and the sulfonyl and piperazine rings are 2.44 (13) and 74.16 (2)°, respectively. In the crystal, mol-ecules are connected through weak C-H⋯O inter-actions into a hexa-meric unit generating a R 6 (6)(60) motif in the ab plane. The mol-ecules are also connected into C(4) chains through weak C-H⋯N inter-actions. The solvent used to grow the crystal was a mixture of di-chloro-methane and methanol, but the resulting electron density was uninter-pretable. The solvent contribution to the scattering was removed with the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. The formula mass and unit-cell characteristics do not take into account the disordered solvent.

摘要

在标题化合物C₁₈H₂₀Cl₂N₂O₂S中,哌嗪环呈椅式构象。磺酰基连接的苯环与通过哌嗪环的六个非氢原子的最佳拟合平面之间的二面角为72.22 (12)°;二氯苯环与磺酰基环和哌嗪环之间的二面角分别为2.44 (13)°和74.16 (2)°。在晶体中,分子通过弱C—H⋯O相互作用连接成六聚体单元,在ab平面上形成R 6 (6)(60) motif。分子还通过弱C—H⋯N相互作用连接成C(4)链。用于生长晶体的溶剂是二氯甲烷和甲醇的混合物,但得到的电子密度无法解析。用PLATON中的SQUEEZE程序[Spek (2009 ▶). Acta Cryst. D65, 148 - 155]去除了溶剂对散射的贡献。分子式质量和晶胞特征未考虑无序溶剂。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4d71/3648306/ed760eea771b/e-69-0o782-fig1.jpg

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