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

1,6-二氨基-2-氧代-4-(噻吩-2-基)-1,2-二氢吡啶-3,5-二腈的晶体结构和Hirshfeld表面分析

阅读:1

Abstract

The asymmetric unit of the title compound, C(11)H(7)N(5)OS, contains two independent mol-ecules (1 and 2). The thio-phene ring in mol-ecule 2 is rotationally disordered (flip disorder) by ca 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 a 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.

特别声明

1、本页面内容包含部分的内容是基于公开信息的合理引用;引用内容仅为补充信息,不代表本站立场。

2、若认为本页面引用内容涉及侵权,请及时与本站联系,我们将第一时间处理。

3、其他媒体/个人如需使用本页面原创内容,需注明“来源:[生知库]”并获得授权;使用引用内容的,需自行联系原作者获得许可。

4、投稿及合作请联系:info@biocloudy.com。