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

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.

SUBMITTER: Yamuna TS

PROVIDER: S-EPMC4051059 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

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

Yamuna Thammarse S TS Kaur Manpreet M Jasinski Jerry P JP Yathirajan H S HS

Acta crystallographica. Section E, Structure reports online 20140517 Pt 6

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) rati ...[more]

PMID: 24940262

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