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两性离子2-{[(4-亚胺基-3-甲基-1,4-二氢吡啶-1-基)甲基]氨基甲酰基}苯甲酸半水合物的晶体结构

The crystal structure of zwitterionic 2-{[(4-imin-iumyl-3-methyl-1,4-di-hydro-pyridin-1-yl)meth-yl]carbamo-yl}benzoate hemihydrate.

作者信息

Chidan Kumar C S, Sim Ai Jia, Ng Weng Zhun, Chia Tze Shyang, Loh Wan-Sin, Kwong Huey Chong, Quah Ching Kheng, Naveen S, Lokanath N K, Warad Ismail

机构信息

Department of Engineering Chemistry, Vidya Vikas Institute of Engineering & Technology, Visvesvaraya Technological University, Alanahally, Mysuru 570 028, India.

X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Jun 2;73(Pt 7):927-931. doi: 10.1107/S2056989017007836. eCollection 2017 Jul 1.

DOI:10.1107/S2056989017007836
PMID:28775853
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5499261/
Abstract

The asymmetric unit of the title compound, CHNO·0.5HO, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-di-hydro-pyridin-1-yl)meth-yl]carbamo-yl}benzoate zwitterions ( and ) and a water mol-ecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° in and , respectively. In the crystal, mol-ecules are linked by N-H⋯O, O-H⋯O, C-H⋯O and C-H⋯π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π-π inter-actions involving the centroids of the pyridine and phenyl rings [centroid-centroid distances = 3.5618 (12) Å in and 3.8182 (14) Å in ].

摘要

标题化合物CHNO·0.5HO的不对称单元包含两个2-{[(4-亚胺基-3-甲基-1,4-二氢吡啶-1-基)甲基]氨基甲酰基}苯甲酸两性离子（和）以及一个水分子。两性离子中吡啶环与苯环之间的二面角在中分别为53.69 (10)°和73.56 (11)°。在晶体中，分子通过N-H⋯O、O-H⋯O、C-H⋯O和C-H⋯π(环)氢键连接成三维网络。晶体结构还具有涉及吡啶环和苯环中心的π-π相互作用[中心到中心距离在中为3.5618 (12) Å，在中为3.8182 (14) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/10415905cf0a/e-73-00927-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/46ea5082c67b/e-73-00927-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/de53f8637f82/e-73-00927-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/01f158aaf30e/e-73-00927-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/5b384b22aa03/e-73-00927-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/bdfaa001da19/e-73-00927-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/10415905cf0a/e-73-00927-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/46ea5082c67b/e-73-00927-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/de53f8637f82/e-73-00927-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/01f158aaf30e/e-73-00927-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/5b384b22aa03/e-73-00927-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/bdfaa001da19/e-73-00927-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2641/5499261/10415905cf0a/e-73-00927-fig6.jpg

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