Suppr超能文献

-{[5-(4-甲基-苯基)-1,2-恶唑-3-基]甲基}-1-苯基-(丙-2-烯-1-基)甲磺酰胺的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of -{[5-(4-methyl-phen-yl)-1,2-oxazol-3-yl]meth-yl}-1-phenyl--(prop-2-en-1-yl)methane-sulfonamide.

作者信息

Khrustalev Victor N, Çelikesir Sevim Türktekin, Akkurt Mehmet, Kolesnik Irina A, Potkin Vladimir I, Mlowe Sixberth

机构信息

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

N. D. Zelinsky Institute of Organic Chemistry, 119991 Moscow, Leninsky prosp. 47, Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 May 17;78(Pt 6):603-607. doi: 10.1107/S2056989022005035. eCollection 2022 Jun 1.

Abstract

In the title compound, CHNOS, the 1,2-oxazole ring makes the dihedral angles of 9.16 (16) and 87.91 (17)°, respectively, with the toluene and phenyl rings, while they form a dihedral angle of 84.42 (15)° with each other. The C-S-N-C and C-S-N-C (pr = propene, me = 3-methyl-1,2-oxazole) torsion angles are 86.8 (2) and -100.6 (3) °, respectively. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, generating a three-dimensional network. A Hirshfeld surface analysis was performed to investigate the contributions of the different inter-molecular contacts within the supra-molecular structure. The major inter-actions are H⋯H (53.6%), C⋯H/H⋯C (20.8%) and O⋯H/H⋯O (17.7%).

摘要

在标题化合物CHNOS中,1,2 - 恶唑环与甲苯环和苯环的二面角分别为9.16 (16)°和87.91 (17)°,而它们彼此之间形成的二面角为84.42 (15)°。C - S - N - C和C - S - N - C(pr = 丙烯,me = 3 - 甲基 - 1,2 - 恶唑)扭转角分别为86.8 (2)°和 - 100.6 (3)°。在晶体中,分子通过C - H⋯O氢键相连,形成三维网络。进行了 Hirshfeld 表面分析以研究超分子结构中不同分子间相互作用的贡献。主要相互作用为H⋯H(53.6%)、C⋯H/H⋯C(20.8%)和O⋯H/H⋯O(17.7%)。

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