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3-(4-甲基苯基)-6-硝基-1-吲唑的晶体结构、密度泛函理论计算及 Hirshfeld 表面分析

Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methyl-phen-yl)-6-nitro-1-indazole.

作者信息

Ben-Yahia Ali, El Bakri Youness, Lai Chin-Hung, Essassi El Mokhtar, Mague Joel T

机构信息

Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche des Sciences des Médicaments, URAC 21, Pôle de Compétence Pharmacochimie, Av Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Department of Chemistry, Peoples' Friendship University of Russia (RUDN University), 6 Miklukho-Maklaya St, Moscow 117198, Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Nov 22;74(Pt 12):1857-1861. doi: 10.1107/S205698901801647X. eCollection 2018 Dec 1.

DOI:10.1107/S205698901801647X
PMID:30574388
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6281119/
Abstract

The asymmetric unit of the title compound, CHNO, consists of two independent mol-ecules having very similar conformations in which the indazole moieties are planar. The independent mol-ecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds form zigzag chains along the -axis direction. Additional C-H⋯O hydrogen bonds link the chains into layers parallel to (10). These are connected by slipped π-stacking and C-H⋯π(ring) inter-actions.

摘要

标题化合物CHNO的不对称单元由两个构象非常相似的独立分子组成，其中吲唑部分是平面的。独立分子通过硝基旋转取向的微小差异来区分。在晶体中，N-H⋯O和C-H⋯O氢键沿轴方向形成锯齿链。额外的C-H⋯O氢键将这些链连接成平行于(10)的层。这些层通过滑移π-堆积和C-H⋯π(环)相互作用相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/452027f92d87/e-74-01857-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/c26a5b03c501/e-74-01857-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/8831aea0cb88/e-74-01857-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/32849f9d8567/e-74-01857-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/efa35988eb94/e-74-01857-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/83d396aae92b/e-74-01857-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/f5cfe679d4d2/e-74-01857-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/452027f92d87/e-74-01857-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/c26a5b03c501/e-74-01857-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/8831aea0cb88/e-74-01857-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/32849f9d8567/e-74-01857-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/efa35988eb94/e-74-01857-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/83d396aae92b/e-74-01857-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/f5cfe679d4d2/e-74-01857-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a855/6281119/452027f92d87/e-74-01857-fig7.jpg

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