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1-[6-溴-2-(3-溴苯基)-1,2,3,4-四氢喹啉-4-基]吡咯烷-2-酮的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo-phen-yl)-1,2,3,4-tetra-hydro-quinolin-4-yl]pyrrolidin-2-one.

作者信息

Pronina Anastasia A, Kutasevich Alexandra G, Grigoriev Mikhail S, Hasanov Khudayar I, Sadikhova Nurlana D, Javadzade Tahir A, Akkurt Mehmet, Bhattarai Ajaya

机构信息

RUDN University, 6 Miklukho-Maklaya St, Moscow, 117198, Russian Federation.

Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Leninskiy prospect 31-4, Moscow 119071, Russian Federation.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Aug 30;80(Pt 9):967-972. doi: 10.1107/S2056989024008144. eCollection 2024 Sep 1.

DOI:10.1107/S2056989024008144
PMID:39267876
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11389669/
Abstract

This study presents the synthesis, characterization and Hirshfeld surface analysis of 1-[6-bromo-2-(3-bromo-phen-yl)-1,2,3,4-tetra-hydro-quinolin-4-yl]pyrrolidin-2-one, CHBrNO. In the title compound, the pyrrolidine ring adopts a distorted envelope configuration. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O, C-H⋯O and C-H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, pairs of mol-ecules along the axis are connected by C-H⋯π inter-actions. According to a Hirshfeld surface study, H⋯H (36.9%), Br⋯H/H⋯Br (28.2%) and C⋯H/H⋯C (24.3%) inter-actions are the most significant contributors to the crystal packing.

摘要

本研究介绍了1-[6-溴-2-(3-溴苯基)-1,2,3,4-四氢喹啉-4-基]吡咯烷-2-酮（CHBrNO）的合成、表征及 Hirshfeld 表面分析。在标题化合物中，吡咯烷环呈扭曲的信封构型。在晶体中，分子通过分子间的 N-H⋯O、C-H⋯O 和 C-H⋯Br 氢键相连，形成三维网络。此外，沿轴的分子对通过 C-H⋯π 相互作用连接。根据 Hirshfeld 表面研究，H⋯H（36.9%）、Br⋯H/H⋯Br（28.2%）和 C⋯H/H⋯C（24.3%）相互作用是晶体堆积的最重要贡献因素。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/dc75d51af6cd/e-80-00967-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/52ff27a65cd7/e-80-00967-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/81a611a784d6/e-80-00967-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/ae1ce629981f/e-80-00967-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/2f2b85edd365/e-80-00967-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/984ac0e98fde/e-80-00967-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/f8b807a8c492/e-80-00967-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/b9a889130fff/e-80-00967-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/56671a47cc64/e-80-00967-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/e86ba4a6e5ad/e-80-00967-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/dc75d51af6cd/e-80-00967-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/52ff27a65cd7/e-80-00967-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/81a611a784d6/e-80-00967-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/ae1ce629981f/e-80-00967-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/2f2b85edd365/e-80-00967-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/984ac0e98fde/e-80-00967-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/f8b807a8c492/e-80-00967-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/b9a889130fff/e-80-00967-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/56671a47cc64/e-80-00967-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/e86ba4a6e5ad/e-80-00967-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8f88/11389669/dc75d51af6cd/e-80-00967-fig10.jpg

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