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4-[4-(二氟甲氧基)苯基]-2,6,6-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸异丁酯的合成、表征、晶体结构及 Hirshfeld 表面分析

Synthesis, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(di-fluoro-meth-oxy)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 Nov 10;79(Pt 12):1132-1136. doi: 10.1107/S2056989023009623. eCollection 2023 Dec 1.

Abstract

In the title compound, CHFNO, which crystallizes in the ortho-rhom-bic 2 space group with = 4, the 1,4-di-hydro-pyridine ring adopts a distorted boat conformation, while the cyclo-hexene ring is in a distorted half-chair conformation. In the crystal, the mol-ecules are linked by N-H⋯O and C-H⋯O inter-actions, forming supra-molecular chains parallel to the axis. These chains pack with C-H⋯π inter-actions between them, forming layers parallel to the (010) plane. The cohesion of the crystal structure is ensured by van der Waals inter-actions between these layers. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H⋯H (56.9%), F⋯H/H⋯F (15.7%), O⋯H/H⋯O (13.7%) and C⋯H/H⋯C (9.5%) contacts.

摘要

在标题化合物CHFNO中,其结晶于正交晶系的P212121空间群,Z = 4,1,4 - 二氢吡啶环呈扭曲船式构象,而环己烯环处于扭曲半椅式构象。在晶体中,分子通过N - H⋯O和C - H⋯O相互作用相连,形成平行于a轴的超分子链。这些链之间通过C - H⋯π相互作用堆积,形成平行于(010)平面的层。晶体结构的凝聚通过这些层之间的范德华相互作用得以保证。 Hirshfeld表面分析表明,对晶体堆积起主要作用的是H⋯H(56.9%)、F⋯H/H⋯F(15.7%)、O⋯H/H⋯O(13.7%)和C⋯H/H⋯C(9.5%)接触。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/efad/10833413/192685a256ed/e-79-01132-fig1.jpg

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