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苄基 1-苄基-2-氧代-1,2-二氢喹啉-4-羧酸酯的晶体结构与密度泛函理论研究

Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.

作者信息

Bouzian Younos, Faizi Md Serajul Haque, Mague Joel T, Otmani Bouchaib El, Dege Necmi, Karrouchi Khalid, Essassi El Mokhtar

机构信息

Laboratoire de Chimie Organique Hétérocyclique, Centre de Recherche Des Sciences des Médicaments, Pôle de Compétence Pharmacochimie, Av Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Department of Chemistry, Langat Singh College, Babasaheb Bhimrao Ambedkar Bihar University, Muzaffarpur, Bihar-842001, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2019 Jun 11;75(Pt 7):980-983. doi: 10.1107/S2056989019007989. eCollection 2019 Jul 1.

DOI:10.1107/S2056989019007989
PMID:31392008
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6659339/
Abstract

In the title quinoline derivative, CHNO, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09 (8) and 89.43 (7)°, and to each other by 63.97 (10)°. The carboxyl-ate group is twisted from the quinoline ring mean plane by 32.2 (2)°. There is a short intra-molecular C-H⋯O contact forming an (6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H,H⋯O hydrogen bonds, forming layers parallel to the plane. The layers are linked by C-H⋯π inter-actions, forming a supra-molecular three-dimensional structure.

摘要

在标题喹啉衍生物CHNO中，两个苄基环相对于喹啉环平均平面的倾斜角度分别为74.09 (8)°和89.43 (7)°，且它们之间的夹角为63.97 (10)°。羧酸根基团相对于喹啉环平均平面扭转了32.2 (2)°。存在一个短的分子内C-H⋯O接触，形成一个(6)环 motif。在晶体中，分子通过分叉的C-H,H⋯O氢键相连，形成平行于平面的层。这些层通过C-H⋯π相互作用相连，形成一个超分子三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/67519fe1499e/e-75-00980-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/05f414028e3e/e-75-00980-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/29028e95f002/e-75-00980-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/2669f9ff9f95/e-75-00980-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/653aeb5fffe7/e-75-00980-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/67519fe1499e/e-75-00980-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/05f414028e3e/e-75-00980-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/29028e95f002/e-75-00980-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/2669f9ff9f95/e-75-00980-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/653aeb5fffe7/e-75-00980-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3266/6659339/67519fe1499e/e-75-00980-fig5.jpg

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