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2-氨基-1,3-二溴-6-氧代-5,6-二氢吡啶并[1,2-a]喹喔啉-11-鎓溴化物一水合物的晶体结构

Crystal structure of 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium bromide monohydrate.

作者信息

Faizi Md Serajul Haque, Parashchenko Yuliia

机构信息

Department of Chemistry, College of Science, Sultan Qaboos University, PO Box 36 Al-Khod 123, Muscat, Sultanate of , Oman.

National Taras Shevchenko University, Department of Chemistry, Volodymyrska str. 64, 01601 Kiev, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Oct 17;71(Pt 11):1332-5. doi: 10.1107/S2056989015018253. eCollection 2015 Nov 1.

Abstract

In the title hydrated salt, C12H8Br2N3O(+)·Br(-)·H2O, which was synthesized by the reaction of the pyridine derivative Schiff base N (1),N (4)-bis-(pyridine-2-yl-methyl-ene)benzene-1,4-di-amine with bromine, the asymmetric unit contains a 2-amino-1,3-di-bromo-6-oxo-5,6-di-hydro-pyrido[1,2-a]quinoxalin-11-ium cation, with a protonated pyridine moiety, a bromide anion and a water mol-ecule of solvation. The cation is non-planar with the di-bromo-substituted benzene ring, forming dihedral angles of 24.3 (4) and 11.5 (4)° with the fused pyridine and pyrazine ring moieties, respectively. In the crystal, the cations are linked through a centrosymmetric hydrogen-bonded cyclic R 4 (2)(8) Br2(H2O)2 unit by N-H⋯Br, N-H⋯O and O-H⋯Br hydrogen bonds, forming one-dimensional ribbons extending along b, with the planes of the cations lying parallel to (100).

摘要

在标题水合盐C12H8Br2N3O(+)·Br(-)·H2O中,它是由吡啶衍生物席夫碱N(1),N(4)-双-(吡啶-2-基-亚甲基)苯-1,4-二胺与溴反应合成的,不对称单元包含一个2-氨基-1,3-二溴-6-氧代-5,6-二氢吡啶并[1,2-a]喹喔啉-11-鎓阳离子,带有一个质子化的吡啶部分、一个溴离子和一个溶剂化水分子。阳离子与二溴取代的苯环不共平面,分别与稠合的吡啶和吡嗪环部分形成24.3 (4)和11.5 (4)°的二面角。在晶体中,阳离子通过N-H⋯Br、N-H⋯O和O-H⋯Br氢键通过一个中心对称的氢键连接的环状R 4 (2)(8) Br2(H2O)2单元相连,形成沿b轴延伸的一维带状结构,阳离子平面与(100)平行。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b63c/4645018/c39d5c465c29/e-71-01332-fig1.jpg

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