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烟酰胺与2-氯-5-硝基苯甲酸1:1共晶体的晶体结构

Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

作者信息

Bairagi Keshab M, Pal Priyanka, Bhandary Subhrajyoti, Venugopala Katharigatta N, Chopra Deepak, Nayak Susanta K

机构信息

Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra, India.

Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhauri, Bhopal 462 066, Madhya Pradesh, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Oct 22;75(Pt 11):1712-1718. doi: 10.1107/S2056989019013859. eCollection 2019 Nov 1.

DOI:10.1107/S2056989019013859
PMID:31709095
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6829734/
Abstract

In the title 1:1 cocrystal, CHClNO·CHNO, nicotinamide (NIC) and 2-chloro-5-nitro-benzoic acid (CNBA) cocrystallize with one mol-ecule each of NIC and CNBA in the asymmetric unit. In this structure, CNBA and NIC form hydrogen bonds through O-H⋯N, N-H⋯O and C-H⋯O inter-actions along with N-H⋯O dimer hydrogen bonds of NIC. Further additional weak π-π inter-actions stabilize the mol-ecular assembly of this cocrystal.

摘要

在标题为1:1共晶体CHClNO·CHNO中，烟酰胺（NIC）和2-氯-5-硝基苯甲酸（CNBA）在不对称单元中以每个分子各一个NIC和CNBA的形式共结晶。在该结构中，CNBA和NIC通过O-H⋯N、N-H⋯O和C-H⋯O相互作用以及NIC的N-H⋯O二聚体氢键形成氢键。此外，额外的弱π-π相互作用稳定了该共晶体的分子组装。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/4c19f2c5c2a9/e-75-01712-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/3e606357d98e/e-75-01712-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/092b0ca56ad8/e-75-01712-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/019ec0398be2/e-75-01712-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/77c0f3f41e9c/e-75-01712-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/820e441d4c31/e-75-01712-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/5a16185b3386/e-75-01712-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/f27190867fd2/e-75-01712-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/4c19f2c5c2a9/e-75-01712-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/3e606357d98e/e-75-01712-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/092b0ca56ad8/e-75-01712-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/019ec0398be2/e-75-01712-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/77c0f3f41e9c/e-75-01712-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/820e441d4c31/e-75-01712-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/5a16185b3386/e-75-01712-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/f27190867fd2/e-75-01712-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82ef/6829734/4c19f2c5c2a9/e-75-01712-fig8.jpg

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