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2-氨基嘧啶鎓4-甲基苯磺酸盐

2-Amino-pyrimidin-1-ium 4-methyl-benzene-sulfonate.

作者信息

Tabatabaee Masoumeh, Noozari Najmeh

机构信息

Department of Chemistry, Yazd Branch, IslamicAzad University, Yazd, Iran .

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1457. doi: 10.1107/S1600536811018198. Epub 2011 May 20.

DOI:10.1107/S1600536811018198
PMID:21754830
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120468/
Abstract

In the crystal structure of the title compound, C(4)H(6)N(3) (+)·C(7)H(7)O(3)S(-), inter-molecular N-H⋯O hydrogen bonds link the cations and anions into chains along [100]. Additional stabilization is provided by weak C-H⋯O hydrogen bonds. An inter-molecular π-π stacking inter-action with a centroid-centroid distance of 3.6957 (7) Å is also observed. The H atoms of the methyl group were refined as disordered over two sets of sites with equal occupancies.

摘要

在标题化合物C(4)H(6)N(3) (+)·C(7)H(7)O(3)S(-)的晶体结构中，分子间N-H⋯O氢键将阳离子和阴离子沿[100]方向连接成链。弱C-H⋯O氢键提供了额外的稳定性。还观察到一种分子间π-π堆积相互作用，质心-质心距离为3.6957 (7) Å。甲基的H原子在两组占有率相等的位置上呈无序状态进行精修。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9220/3120468/aafee16f0e97/e-67-o1457-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9220/3120468/71d1df7c7bf3/e-67-o1457-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9220/3120468/aafee16f0e97/e-67-o1457-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9220/3120468/71d1df7c7bf3/e-67-o1457-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9220/3120468/aafee16f0e97/e-67-o1457-fig2.jpg

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