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2-{[4-(三氟甲基)苯基]硫基}苯甲酸乙胺嘧啶二甲亚砜单溶剂合物

Pyrimethaminium 2-{[4-(tri-fluoro-meth-yl)phen-yl]sulfan-yl}benzoate dimethyl sulfoxide monosolvate.

作者信息

Yamuna Thammarse S, 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):o683-4. doi: 10.1107/S1600536814010411. eCollection 2014 Jun 1.

Abstract

In the cation of the title solvated mol-ecular salt, C12H14ClN4 (+)·C14H8F3O2S(-)·C2H6OS [systematic name of the cation: 2,4-di-amino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium], the dihedral angle between the planes of the pyrimidinium and 4-chloro-phenyl rings is 77.2 (5)°. In the anion, the planes of the benzene rings are twisted with respect to each other by 71.5 (5)°. Disorder was modelled for the dimethyl sulfoxide solvent mol-ecule over two set of sites in a 0.7487 (13):0.2513 (13) ratio. In the crystal, the cations are linked by inversion-generated pairs of N-H⋯N hydrogen bonds, with an R 2 (2)(8) graph-set motif. The cation donates two N-H⋯O hydrogen bonds to the anion, also generating an R 2 (2)(8) loop. These inter-actions, along with cation-solvent N-H⋯O hydrogen bonds, and cation-anion C-H⋯F, solvent-anion C-H⋯O and C-H⋯F inter-actions, result in a three-dimensional network.

摘要

在标题溶剂化分子盐C12H14ClN4(+)·C14H8F3O2S(-)·C2H6OS [阳离子的系统名称:2,4-二氨基-5-(4-氯苯基)-6-乙基嘧啶-1-鎓] 中,嘧啶鎓环和4-氯苯环平面之间的二面角为77.2 (5)°。在阴离子中,苯环平面彼此扭转71.5 (5)°。对二甲基亚砜溶剂分子在两组位置上的无序进行了建模,比例为0.7487 (13):0.2513 (13)。在晶体中,阳离子通过由反演产生的N-H⋯N氢键对相连,具有R 2(2)(8) 图集 motif。阳离子向阴离子提供两个N-H⋯O氢键,也形成一个R 2(2)(8) 环。这些相互作用,连同阳离子-溶剂N-H⋯O氢键以及阳离子-阴离子C-H⋯F、溶剂-阴离子C-H⋯O和C-H⋯F相互作用,形成了一个三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd06/4051059/99033baac2f4/e-70-0o683-fig1.jpg

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