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2-乙酰氨基苯甲酸2,4-二氨基-5-(4-氯苯基)-6-乙基嘧啶-1-鎓盐

2,4-Diamino-5-(4-chloro-phen-yl)-6-ethyl-pyrimidin-1-ium 2-acet-amido-benzoate.

作者信息

Natarajan Sampath, Mathews Rita

机构信息

Department of Advanced Technology Fusion, Konkuk University, 1 Hwayang-dong, Gwangjin-gu, Seoul 143 701, Republic of Korea.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Sep 1;67(Pt 9):o2357-8. doi: 10.1107/S1600536811032570. Epub 2011 Aug 17.

DOI:10.1107/S1600536811032570
PMID:22065484
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3200980/
Abstract

The title compound, C(12)H(14)ClN(4) (+)·C(9)H(8)NO(3) (-), is a salt with a 1:1 ratio of cation and anion components inter-acting with each other forming an R(2) (2)(8) ring motif. The crystal structure is stabilized by hydrogen bonds (N-H⋯O) involving two different eight-membered rings. One of them is formed between the pyrimidine ring (donor) and the carboxylate group (acceptor) from the benzoate, whereas the other ring is formed by N-H⋯O interactions, which help to form a dimer between two symmetry-related salts in the unit cell. In addition, an intramolecular C-H⋯N and intermolecular C-H⋯Cl interactions help to control the molecules in the unit-cell packing.

摘要

标题化合物C(12)H(14)ClN(4) (+)·C(9)H(8)NO(3) (-)是一种盐，阳离子和阴离子组分的比例为1:1，它们相互作用形成R(2) (2)(8)环 motif。晶体结构通过涉及两个不同八元环的氢键（N-H⋯O）得以稳定。其中一个环在嘧啶环（供体）和苯甲酸酯的羧基（受体）之间形成，而另一个环由N-H⋯O相互作用形成，这有助于在晶胞中两个对称相关的盐之间形成二聚体。此外，分子内的C-H⋯N和分子间的C-H⋯Cl相互作用有助于控制晶胞堆积中的分子。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/d31b6586d2bd/e-67-o2357-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/a349dc9d3edd/e-67-o2357-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/8109ca0d6975/e-67-o2357-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/d31b6586d2bd/e-67-o2357-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/a349dc9d3edd/e-67-o2357-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/8109ca0d6975/e-67-o2357-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/485f/3200980/d31b6586d2bd/e-67-o2357-fig3.jpg

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