Suppr超能文献

1,6-二氨基-2-氧代-4-(噻吩-2-基)-1,2-二氢吡啶-3,5-二甲腈的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 1,6-di-amino-2-oxo-4-(thio-phen-2-yl)-1,2-di-hydro-pyridine-3,5-dicarbo-nitrile.

作者信息

Naghiyev Farid N, Khrustalev Victor N, Akkurt Mehmet, Khalilov Ali N, Bhattarai Ajaya, Kerimli Fuad Sh, Mamedov İbrahim G

机构信息

Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148 Baku, Azerbaijan.

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

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Apr 21;79(Pt 5):494-498. doi: 10.1107/S2056989023003237. eCollection 2023 Apr 1.

Abstract

The asymmetric unit of the title compound, CHNOS, contains two independent mol-ecules (1 and 2). The thio-phene ring in mol-ecule 2 is rotationally disordered (flip disorder) by 180° (around the single C-C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.1. These two orientations of the thio-phene ring in mol-ecule 2 are not equivalent. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and N-H⋯N hydrogen bonds into ribbons parallel to (022) along the axis. Within the (022) planes, these ribbons are connected by van der Waals inter-actions and between the (022) planes by N-H⋯O hydrogen bonds. In mol-ecule 1, Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from N⋯H/H⋯N (27.1%), H⋯H (17.6%), C⋯H/H⋯C (13.6%) and O⋯H/H⋯O (9.3%) inter-actions, while in mol-ecule 2, H⋯H (25.4%) inter-actions are the most significant contributors to the crystal packing.

摘要

标题化合物CHNOS的不对称单元包含两个独立分子(1和2)。分子2中的噻吩环通过180°(围绕其连接的单C-C键)在两个位置上发生旋转无序(翻转无序),占据因子分别为0.9和0.1。分子2中噻吩环的这两种取向并不等效。在晶体中,分子通过分子间N-H⋯O和N-H⋯N氢键连接成沿轴平行于(022)的带状结构。在(022)平面内,这些带状结构通过范德华相互作用连接,在(022)平面之间通过N-H⋯O氢键连接。在分子1中, Hirshfeld表面分析表明,对晶体堆积最重要的贡献来自N⋯H/H⋯N(27.1%)、H⋯H(17.6%)、C⋯H/H⋯C(13.6%)和O⋯H/H⋯O(9.3%)相互作用,而在分子2中,H⋯H(25.4%)相互作用是对晶体堆积最显著的贡献者。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/30bd/10162080/6c475d9d11a4/e-79-00494-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