Suppr超能文献

二氢苯并恶嗪开环反应产物6,6'-[(环己基氮杂二亚基)双(亚甲基)]双(2,4-二甲基苯酚)的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a di-hydro-benzoxazine: 6,6'-[(cyclo-hexyl-aza-nedi-yl)bis-(methyl-ene)]bis-(2,4-di-methyl-phenol).

作者信息

Wannapaiboon Suttipong, Hanlumyuang Yuranan, Chansaenpak Kantapat, Pinyou Piyanut, Veranitisagul Chatchai, Laobuthee Apirat, Wattanathana Worawat

机构信息

Synchrotron Light Research Institute, 111 University Avenue, Suranaree, Muang, Nakhon Ratchasima 30000, Thailand.

Department of Materials Engineering, Faculty of Engineering, Kasetsart University 10900, Thailand.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Jul 10;76(Pt 8):1239-1244. doi: 10.1107/S2056989020009184. eCollection 2020 Aug 1.

Abstract

In the title unsymmetrical tertiary amine, CHNO, which arose from the ring-opening reaction of a di-hydro-benzoxazine, two 2,4-di-methyl-phenol moieties are linked by a 6,6'-(cyclo-hexyl-aza-nedi-yl)-bis-(methyl-ene) bridge: the dihedral angle between the dimethyl-phenol rings is 72.45 (7)°. The cyclo-hexyl ring adopts a chair conformation with the exocyclic C-N bond in an equatorial orientation. One of the phenol OH groups forms an intra-molecular O-H⋯N hydrogen bond, generating an (6) ring, and a short intra-molecular C-H⋯O contact is also present. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into (10) chains propagating along the [100] direction. The Hirshfeld surface analysis of the title compound confirms the presence of these intra- and inter-molecular inter-actions. The corresponding fingerprint plots indicate that the most significant contacts in the crystal packing are H⋯H (76.4%), H⋯C/C⋯H (16.3%), and H⋯O/O⋯H (7.2%).

摘要

在标题化合物不对称叔胺(CHNO)中,它由二氢苯并恶嗪的开环反应产生,两个2,4 - 二甲基苯酚部分通过一个6,6'-(环己基偶氮二亚基)-双-(亚甲基)桥相连:二甲基苯酚环之间的二面角为72.45 (7)°。环己基环呈椅式构象,环外C-N键处于平伏取向。其中一个酚羟基形成分子内O-H⋯N氢键,生成一个(6)环,并且还存在一个短的分子内C-H⋯O接触。在晶体中,O-H⋯O氢键将分子连接成沿[100]方向延伸的(10)链。标题化合物的 Hirshfeld 表面分析证实了这些分子内和分子间相互作用的存在。相应的指纹图谱表明,晶体堆积中最显著的接触是H⋯H(76.4%)、H⋯C/C⋯H(16.3%)和H⋯O/O⋯H(7.2%)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/be03/7405559/dacb7b6f3990/e-76-01239-fig1.jpg

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验