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硫酸氢2-氨基嘧啶鎓

2-Amino-pyrimidinium hydrogen sulfate.

作者信息

Elboulali Adel, Akriche Samah Toumi, Al-Deyab Salem S, Rzaigui Mohamed

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o1013. doi: 10.1107/S1600536811011123. Epub 2011 Mar 31.

DOI:10.1107/S1600536811011123
PMID:21754030
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3099826/
Abstract

In the crystal structure of the title compound, C(4)H(6)N(3) (+)·HSO(4) (-), hydrogen sulfate anions self-assemble through O-H⋯O hydrogen bonds, forming chains along the b axis, while the cations form centrosymmetric pairs via N-H⋯N hydrogen bonds. The 2-amino-pyrimidinium pairs are linked to the sulfate anions via N-H⋯O hydrogen bonds, forming a two-dimensional network parallel to (10[Formula: see text]). In addition, weak inter-molecular C-H⋯O contacts generate a three-dimensional network.

摘要

在标题化合物C(4)H(6)N(3) (+)·HSO(4) (-)的晶体结构中,硫酸氢根阴离子通过O-H⋯O氢键自组装,沿b轴形成链,而阳离子通过N-H⋯N氢键形成中心对称对。2-氨基嘧啶鎓对通过N-H⋯O氢键与硫酸根阴离子相连,形成平行于(10[化学式:见原文])的二维网络。此外,弱的分子间C-H⋯O接触形成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f26/3099826/eec8eb4af474/e-67-o1013-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f26/3099826/c9337ee81763/e-67-o1013-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f26/3099826/eec8eb4af474/e-67-o1013-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f26/3099826/c9337ee81763/e-67-o1013-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2f26/3099826/eec8eb4af474/e-67-o1013-fig2.jpg

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本文引用的文献

1
Tris(4-hydroxy-pyridinium) hydrogen sulfate-sulfate monohydrate.硫酸三(4-羟基吡啶鎓)一水合硫酸氢盐
Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 21;65(Pt 12):o3147. doi: 10.1107/S1600536809048545.
2
Bis(4-hydroxy-pyridinium) sulfate monohydrate.硫酸双(4-羟基吡啶鎓)一水合物
Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 21;65(Pt 12):o3146. doi: 10.1107/S1600536809048521.
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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
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The salt-cocrystal continuum: the influence of crystal structure on ionization state.盐 - 共晶体连续体:晶体结构对电离态的影响。
Mol Pharm. 2007 May-Jun;4(3):323-38. doi: 10.1021/mp0601345. Epub 2007 Apr 27.
5
Hydrogen-bonding patterns in 2-amino-4,6-dimethylpyrimidinium hydrogen sulfate.硫酸氢2-氨基-4,6-二甲基嘧啶鎓中的氢键模式
Acta Crystallogr C. 2005 Feb;61(Pt 2):o95-7. doi: 10.1107/S0108270104030975. Epub 2005 Jan 22.