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4-[(苄基氨基)羰基]-1-甲基吡啶溴化物半水合物:X射线衍射研究和 Hirshfeld 表面分析

4-[(Benzyl-amino)-carbon-yl]-1-methyl-pyridinium bromide hemihydrate: X-ray diffraction study and Hirshfeld surface analysis.

作者信息

Rudiuk Vitalii V, Shaposhnik Anna M, Baumer Vyacheslav M, Levandovskiy Igor A, Shishkina Svitlana V

机构信息

Farmak JSC, 63 Kyrylivska str., Kyiv 04080, Ukraine.

Department of Organic, Chemistry, National Technical University of Ukraine, 37, Pobedy ave., Kyiv, 03056, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Apr 12;78(Pt 5):496-499. doi: 10.1107/S2056989022003784. eCollection 2022 May 1.

Abstract

The hemihydrate of 4-[(benzyl-amino)-carbon-yl]-1-methyl-pyridinium bromide, CHNO·Br·0.5HO, was studied by single-crystal and powder X-ray diffraction methods. In the asymmetric unit, two organic cations of similar conformation, two bromide anions and one water mol-ecule are present. In the crystal, N-H⋯Br hydrogen bonds link the cations and anions. The formation of a set of inter-molecular C-H⋯Br and C-H⋯π inter-actions result in double chains extending parallel to [011]. A Hirshfeld surface analysis showed high contributions of H⋯H and C⋯H/H⋯C short contacts to the total Hirshfeld surfaces of the cations.

摘要

通过单晶和粉末X射线衍射方法对4-[(苄基氨基)-羰基]-1-甲基吡啶溴化物半水合物CHNO·Br·0.5HO进行了研究。在不对称单元中,存在两个构象相似的有机阳离子、两个溴离子和一个水分子。在晶体中,N-H⋯Br氢键连接阳离子和阴离子。一组分子间C-H⋯Br和C-H⋯π相互作用的形成导致双链平行于[011]方向延伸。 Hirshfeld表面分析表明,H⋯H和C⋯H/H⋯C短接触对阳离子的总Hirshfeld表面有很大贡献。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d672/9069518/dc5cbfa19fae/e-78-00496-fig1.jpg

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