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4-[2-氟-5-(三氟甲基)苯基]-2,6,6-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸异丙酯的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(tri-fluoro-meth-yl)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.

作者信息

Yıldırım Sema Öztürk, Akkurt Mehmet, Çetin Gökalp, Şimşek Rahime, Butcher Ray J, Bhattarai Ajaya

机构信息

Department of Physics, Faculty of Science, Eskisehir Technical University, Yunus Emre Campus 26470 Eskisehir, Türkiye.

Department of Physics, Faculty of Science, Erciyes University, 38039 Kayseri, Türkiye.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Feb 21;79(Pt 3):187-191. doi: 10.1107/S205698902300141X. eCollection 2023 Feb 1.

Abstract

In the title compound, CHFNO, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation, while the cyclo-hexene ring is almost showing a half-chair conformation. In the crystal, inter-molecular N-H⋯O hydrogen bonds connect the mol-ecules into chains with graph-set motif (6) parallel to the -axis. These chains are linked together by C-H⋯O and C-H⋯F inter-actions, forming a three-dimensional network. In addition, C-H⋯π inter-actions link the mol-ecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the inter-molecular inter-actions.

摘要

在标题化合物CHFNO中,1,4-二氢吡啶环呈扭曲的船式构象,而环己烯环几乎呈半椅式构象。在晶体中,分子间的N-H⋯O氢键将分子连接成具有平行于a轴的(6)图集模式的链。这些链通过C-H⋯O和C-H⋯F相互作用连接在一起,形成三维网络。此外,C-H⋯π相互作用将分子连接成平行于(100)平面的层。进行了 Hirshfeld 表面分析以进一步研究分子间相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e08/9993909/62a4a9a8d13e/e-79-00187-fig1.jpg

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