Suppr超能文献

()-4-[(4-羟基-3-甲氧基-5-硝基亚苄基)氨基]苯甲酸乙酯的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ethyl ()-4-[(4-hy-droxy-3-meth-oxy-5-nitro-benzyl-idene)amino]-benzoate.

作者信息

Victoria Antony Samy, Sivajeyanthi Palaniyappan, Elangovan Natarajan, Balasubramani Kasthuri, Kolochi Thathan, Thanikasalam Kanagasabapathy

机构信息

PG & Research Department of Chemistry, Government Arts College (Autonomous), Arignar Anna Government Arts College, Musiri 621 211, Tamil Nadu, India.

Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Jul 10;74(Pt 8):1079-1082. doi: 10.1107/S2056989018009465. eCollection 2018 Aug 1.

Abstract

The title Schiff base compound, CHNO, has an configuration with respect to the C=N bond, with a dihedral angle between the two benzene rings of 31.90 (12)°. There is an intra-molecular O-H⋯O hydrogen bond present forming an (6) ring motif. In the crystal, mol-ecules are linked by pairs of O-H⋯O hydrogen bonds, forming inversion dimers enclosing an (4) ring motif. The dimers are linked about an inversion centre by pairs of C-H⋯O hydrogen bonds, which enclose (22) loops, forming chains propagating along the [10] direction. Hirshfeld surface analysis and fingerprint plots show enrichment ratios for the H⋯H, O⋯H and C⋯H contacts, indicating a high propensity of such inter-actions in the crystal. Both the nitro group and the CH-CH-O- group are positionally disordered.

摘要

席夫碱化合物CHNO相对于C=N键具有构型,两个苯环之间的二面角为31.90 (12)°。存在分子内O-H⋯O氢键,形成(6)环 motif。在晶体中,分子通过O-H⋯O氢键对相连,形成包含(4)环 motif的反演二聚体。二聚体通过C-H⋯O氢键对围绕反演中心相连,形成(22)环,沿[10]方向延伸形成链。 Hirshfeld表面分析和指纹图谱显示了H⋯H、O⋯H和C⋯H接触的富集率,表明晶体中此类相互作用的倾向较高。硝基和CH-CH-O-基团均存在位置无序。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bbe3/6073003/870852674f90/e-74-01079-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验