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2-氨基-1-(4-氟苯基)-5-氧代-4,5-二氢-1-吡咯-3-羧酸乙酯:晶体结构与 Hirshfeld 表面分析

Ethyl 2-amino-1-(4-fluoro-phen-yl)-5-oxo-4,5-di-hydro-1-pyrrole-3-carboxyl-ate: crystal structure and Hirshfeld surface analysis.

作者信息

Patel U H, Jotaniya Chintan, Shah D A, Socha Bhavesh

机构信息

Department of Physics, V.V. Nagar, Anand, Gujarat, India.

103, X-Ray Lab, Department of Physics, V.V. Nagar, Anand, Gujarat, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Aug 11;73(Pt 9):1336-1340. doi: 10.1107/S2056989017011628. eCollection 2017 Sep 1.

Abstract

In the title mol-ecule, CHFNO, the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the eth-oxy carbonyl moiety whereas the fluoro-phenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supra-molecular aggregation is due to off-centric π-π stacking inter-actions involving screw-related pairs of mol-ecules, which are further connected by N-H⋯O and C-H⋯O inter-actions, forming a sinusoidal pattern along the [001] direction on the plane. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint plots confirm the contributions of these inter-actions.

摘要

在标题分子CHFNO中,中心吡咯环与乙氧基羰基部分形成9.2(3)°的二面角,而氟苯环相对于吡咯环旋转了67.6(2)°。超分子聚集是由于涉及螺旋相关分子对的偏心π-π堆积相互作用,这些分子对通过N-H⋯O和C-H⋯O相互作用进一步连接,在平面上沿[001]方向形成正弦图案。三维 Hirshfeld 表面分析和二维指纹图谱证实了这些相互作用的贡献。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e28/5588575/d67c1a62321d/e-73-01336-fig1.jpg

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