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氟桂利嗪异烟酸盐

Flunarizinium isonicotinate.

作者信息

Kavitha Channappa N, Kaur Manpreet, Jasinski Jerry P, Yathirajan H S

机构信息

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

Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 17;70(Pt 6):o681-2. doi: 10.1107/S1600536814010423. eCollection 2014 Jun 1.

Abstract

In the cation of the title salt {systematic name: 4-[bis-(4-fluoro-phen-yl)meth-yl]-1-[(2E)-3-phenyl-prop-2-en-1-yl]piperazin-1-ium pyridine-4-carboxyl-ate}, C26H27F2N2 (+)·C6H4NO2 (-), the piperazine ring is in a slightly distorted chair conformation. The dihedral angle between the mean planes of the fluoro-substituted benzene rings is 81.9 (1)° and these benzene rings form dihedral angles of 6.5 (1) and 87.8 (1)° with the phenyl ring. In the crystal, a single N-H⋯O hydrogen bond links the cation and the anion. In addition, weak C-H⋯O hydrogen bonds and π-π stacking inter-actions involving one of the fluoro-substituted benzene rings and the phenyl ring, with a centroid-centroid distance of 3.700 (7) Å, link mol-ecules along [100].

摘要

在标题盐{系统命名:4-[双-(4-氟苯基)甲基]-1-[(2E)-3-苯基丙-2-烯-1-基]哌嗪-1-鎓吡啶-4-羧酸盐},即C26H27F2N2(+)·C6H4NO2(-)中,哌嗪环呈略微扭曲的椅式构象。氟取代苯环平均平面之间的二面角为81.9 (1)°,这些苯环与苯环形成的二面角分别为6.5 (1)°和87.8 (1)°。在晶体中,一个单一的N-H⋯O氢键连接阳离子和阴离子。此外,弱的C-H⋯O氢键以及涉及一个氟取代苯环和苯环的π-π堆积相互作用(质心-质心距离为3.700 (7) Å),沿着[100]方向连接分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1812/4051108/c6a10bfc959c/e-70-0o681-fig1.jpg

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