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（）-3-（{6-[2-（4-氯苯基）乙烯基]-3-氧代-2,3-二氢哒嗪-4-基}甲基）吡啶-1-鎓氯化物二水合物的晶体结构

Crystal structure of ()-3-({6-[2-(4-chloro-phen-yl)ethen-yl]-3-oxo-2,3-di-hydro-pyridazin-4-yl}meth-yl)pyridin-1-ium chloride dihydrate.

作者信息

Daoui Said, Çınar Emine Berrin, Dege Necmi, Benchat Noureddine, Saif Eiad, Karrouchi Khalid

机构信息

Laboratory of Applied Chemistry and Environment (LCAE), Faculty of Sciences, Mohamed I University, 60000 Oujda, Morocco.

Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Mar 31;78(Pt 4):458-462. doi: 10.1107/S2056989022003346. eCollection 2022 Apr 1.

DOI:10.1107/S2056989022003346
PMID:35492268
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8983968/
Abstract

In the title compound, CHClNO·Cl·2HO, three intra-mol-ecular hydrogen bonds are observed, N-H⋯O, O-H⋯Cl and O-H⋯O. In the crystal, mol-ecules are connected by C-H⋯Cl and N-H⋯O hydrogen bonds. Strong C-H⋯Cl, N-H⋯O, O-H⋯Cl and O-H⋯O hydrogen-bonding inter-actions are implied by the Hirshfeld surface analysis, which indicate that H⋯H contacts make the largest contribution to the overall crystal packing at 33.0%.

摘要

在标题化合物CHClNO·Cl·2HO中，观察到三个分子内氢键，即N-H⋯O、O-H⋯Cl和O-H⋯O。在晶体中，分子通过C-H⋯Cl和N-H⋯O氢键相连。 Hirshfeld表面分析表明存在强的C-H⋯Cl、N-H⋯O、O-H⋯Cl和O-H⋯O氢键相互作用，这表明H⋯H接触对整体晶体堆积的贡献最大，为33.0%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/5ea0e2e4f212/e-78-00458-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/ca58bf899f5e/e-78-00458-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/c2be090eacfa/e-78-00458-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/5989affcf99c/e-78-00458-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/d19eca7e6df2/e-78-00458-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/336c6ddb39d4/e-78-00458-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/5ea0e2e4f212/e-78-00458-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/ca58bf899f5e/e-78-00458-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/c2be090eacfa/e-78-00458-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/5989affcf99c/e-78-00458-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/d19eca7e6df2/e-78-00458-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/336c6ddb39d4/e-78-00458-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3183/8983968/5ea0e2e4f212/e-78-00458-fig6.jpg

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