（）-4-氧代-4-{苯基[(噻吩-2-基)甲基]氨基}-2-丁烯酸的晶体结构和 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of ()-4-oxo-4-{phen-yl[(thio-phen-2-yl)meth-yl]amino}-but-2-enoic acid.
作者信息
Podrezova Alexandra G, Nikitina Eugeniya V, Grigoriev Mikhail S, Akkurt Mehmet, Hasanov Khudayar I, Sadikhova Nurlana D, Bhattarai Ajaya
机构信息
RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
A. N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninsky pr. 31, bld. 4, Moscow, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2024 May 10;80(Pt 6):572-576. doi: 10.1107/S2056989024003967. eCollection 2024 May 1.
In the title compound, CHNOS, the mol-ecular conformation is stable with the intra-molecular O-H⋯O hydrogen bond forming a (7) ring motif. In the crystal, mol-ecules are connected by C-H⋯O hydrogen bonds, forming (8) chains running along the -axis direction. Cohesion of the packing is provided by weak van der Waals inter-actions between the chains. A Hirshfeld surface analysis was undertaken to investigate and qu-antify the inter-molecular inter-actions. The thio-phene ring is disordered in a 0.9466 (17):0.0534 (17) ratio over two positions rotated by 180°.
在标题化合物CHNOS中，分子构象稳定，分子内O-H⋯O氢键形成一个（7）环基序。在晶体中，分子通过C-H⋯O氢键相连，形成沿轴方向延伸的（8）链。堆积的内聚力由链之间的弱范德华相互作用提供。进行了 Hirshfeld 表面分析以研究和量化分子间相互作用。噻吩环在两个旋转180°的位置上以0.9466 (17):0.0534 (17)的比例无序排列。
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