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2-[4-(4-氟苯基)-2-甲基-4-氧代丁-2-基]丙二酸二乙酯的晶体结构和 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluoro-phen-yl)-2-methyl-4-oxobutan-2-yl]malonate.

作者信息

Chandrashekharappa Sandeep, Bairagi Keshab M, Mohan Mahendra K, Venugopala Katharigatta N, Nayak Susanta K

机构信息

Institute for Stem Cell Biology and Regenerative Medicine (inStem), GKVK Campus, Bellary Road, Bangalore 560 065, Karnataka, India.

Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra, India.

出版信息

Acta Crystallogr E Crystallogr Commun. 2018 Sep 7;74(Pt 10):1388-1391. doi: 10.1107/S2056989018012094. eCollection 2018 Oct 1.

DOI:10.1107/S2056989018012094
PMID:30319785
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6176437/
Abstract

The title compound, CHFO, was synthesized by reacting diethyl malonate with 1-(4-fluoro-phen-yl)-3-methyl-but-2-en-1-one. The mol-ecule adopts a loose conformation stabilized by weak C-H⋯O and C-H⋯π inter-actions. In the crystal, the mol-ecules are joined by C-H⋯O contacts into infinite chains along the axis direction with a (6) graph-set motif. Hirshfeld surface analysis and fingerprint plots demonstrate the predominance of H⋯H, O⋯H and F⋯H inter-molecular inter-actions in the crystal structure.

摘要

标题化合物CHFO是通过丙二酸二乙酯与1-(4-氟苯基)-3-甲基-丁-2-烯-1-酮反应合成的。该分子采用由弱C-H⋯O和C-H⋯π相互作用稳定的松散构象。在晶体中，分子通过C-H⋯O接触沿轴方向连接成具有(6)图集 motif的无限链。Hirshfeld表面分析和指纹图谱表明晶体结构中H⋯H、O⋯H和F⋯H分子间相互作用占主导地位。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/bafe6a386ad3/e-74-01388-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/7ad53e78bb7e/e-74-01388-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/0c34f1730da4/e-74-01388-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/3b4f76482aae/e-74-01388-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/bafe6a386ad3/e-74-01388-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/7ad53e78bb7e/e-74-01388-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/0c34f1730da4/e-74-01388-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/3b4f76482aae/e-74-01388-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7d92/6176437/bafe6a386ad3/e-74-01388-fig4.jpg

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