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3-(金刚烷-1-基)-4-甲基-1-({4-[3-(三氟甲基)苯基]哌嗪-1-基}甲基)-4,5-二氢-1H-1,2,4-三唑-5-硫酮

3-(Adamantan-1-yl)-4-methyl-1-({4-[3-(tri-fluoro-meth-yl)phen-yl]piperazin-1-yl}meth-yl)-4,5-di-hydro-1H-1,2,4-triazole-5-thione.

作者信息

El-Emam Ali A, Al-Tamimi Abdul-Malek S, Alrashood Khalid A, Ng Seik Weng, Tiekink Edward R T

机构信息

Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 13;69(Pt 5):o695-6. doi: 10.1107/S1600536813009495. Print 2013 May 1.

Abstract

In the title compound, C25H32F3N5S, two independent mol-ecules comprise the asymmetric unit and are related across a pseudo-centre of inversion. The piperazine rings have chair conformations with each N-bound substituent occupying an equatorial position so that the dihedral angles between the planes of the triazole and benzene ring are 78.20 (19) and 79.10 (19)° for the two independent mol-ecules, indicating that the mol-ecules have an L-shape. In the crystal, a three-dimensional architecture is stabilized by C-H⋯π inter-actions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.27 (9).

摘要

在标题化合物C₂₅H₃₂F₃N₅S中,两个独立的分子构成不对称单元,且通过一个假反演中心相关联。哌嗪环呈椅式构象,每个与氮相连的取代基占据赤道位置,因此对于两个独立分子,三唑环平面与苯环平面之间的二面角分别为78.20 (19)°和79.10 (19)°,表明分子呈L形。在晶体中,三维结构通过C—H⋯π相互作用得以稳定。所研究的晶体是一个倒易孪晶,次要组分的分数贡献为0.27 (9)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d87/3648232/2c1f49d40586/e-69-0o695-fig1.jpg

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