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Paroxetine and Fluoxetine Hexafluorosilicate salts: Synthesis, crystal structure, Hirshfeld surface, and supramolecular analysis
Journal of Fluorine Chemistry ( IF 1.7 ) Pub Date : 2018-02-08 , DOI: 10.1016/j.jfluchem.2018.02.004
Paulo S. Carvalho-Jr , Cecilia C.P. da Silva , Luan F. Diniz , Matheus S. Souza , Juan C. Tenorio , Javier Ellena

Hexafluorosilicate salts of the antidepressant drugs Paroxetine (PRX) and Fluoxetine (FLX), [PRX]2SiF6 and [FLX]2SiF6⋅H2O, are investigated herein by SCXRD, Hirshfeld surface analysis, and Infrared spectroscopy. By their crystal structures, it is possible to observe, for the first time, at least at the best of our knowledge, the formation of a supramolecular architecture of the [SiF6]2− anion with protonated secondary amine groups. The [PRX]2SiF6 crystallizes in the P21 space group and the [FLX]2SiF6⋅H2O in the P21/c, as a hydrate racemate. While two conformers are present in the asymmetric unit of [PRX]2SiF6, two enantiomers enclose the one of [FLX]2SiF6⋅H2O. Analysis of the crystal packing show that NHFSi (1.94–2.42 Ǻ), CHFSi (2.36–2.62 Å), and CHπ interactions are the main contributors toward the supramolecular architectures in these salts.



中文翻译:

帕罗西汀和氟西汀六氟硅酸盐:合成,晶体结构,Hirshfeld表面和超分子分析

抗抑郁药帕罗西汀(PRX)和氟西汀(FLX)的六氟硅酸盐,[PRX] 2的SiF 6和[FLX] 2的SiF 6 ⋅H 2 O,通过SCXRD,Hirshfeld表面分析和红外光谱本文调查。通过它们的晶体结构,至少在我们所知的范围内,首次可以观察到具有质子化仲胺基团的[SiF 6 ] 2-阴离子的超分子结构的形成。的[PRX] 2的SiF 6个结晶中P2 1空间群和[FLX] 2SIF 6 ⋅H 2中的OP2 1 / c,为水合物消旋体。虽然两种构象异构存在于的不对称单元[PRX] 2的SiF 6,两个对映体包围的一个[FLX] 2的SiF 6 ⋅H 2的晶体堆积显示O.分析N个HF的Si(1.94-2.42Ǻ) ,C HF Si(2.36-2.62Å)和CHπ相互作用是这些盐中超分子结构的主要贡献者。

更新日期:2018-02-08
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