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（）-3-苄叉基-4-氧代戊酸的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-3-benzyl-idene-4-oxo-penta-noic acid.

作者信息

Assila Hamza, Zaoui Younes, Ameziane El Hassani Issam, El Ghammarti Samira, Mague Joel T, Taoufik Jamal, Ramli Youssef, Ansar Mhammed

机构信息

Laboratory of Medicinal Chemistry, Drug Sciences Research Center, Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco.

Medical and Clinical Biology Department Faculty of Medicine and Pharmacy, Mohammed V University in Rabat, Rabat, Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 May 13;78(Pt 6):563-567. doi: 10.1107/S2056989022004789. eCollection 2022 Jun 1.

DOI:10.1107/S2056989022004789
PMID:36072148
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9431796/
Abstract

The asymmetric unit of the title mol-ecule, CHO, contains two independent mol-ecules having opposite conformations and each forming self-dimers through complementary O-H⋯O hydrogen bonds. These dimers are linked by weak C-H⋯π inter-actions and C-H⋯O hydrogen bonds into a three-dimensional structure in which one can discern layers parallel to the plane. A Hirshfeld surface analysis of the inter-molecular inter-actions is included.

摘要

标题分子CHO的不对称单元包含两个具有相反构象的独立分子，每个分子通过互补的O-H⋯O氢键形成自二聚体。这些二聚体通过弱C-H⋯π相互作用和C-H⋯O氢键连接成三维结构，其中可以辨别出平行于平面的层。还包括分子间相互作用的 Hirshfeld 表面分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/fbb8040f11c0/e-78-00563-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/d25fefbcfdf6/e-78-00563-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/715a685745fd/e-78-00563-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/495a379a8bc3/e-78-00563-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/7dafb3856432/e-78-00563-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/d45ccf99e394/e-78-00563-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/fbb8040f11c0/e-78-00563-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/d25fefbcfdf6/e-78-00563-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/715a685745fd/e-78-00563-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/495a379a8bc3/e-78-00563-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/7dafb3856432/e-78-00563-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/d45ccf99e394/e-78-00563-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f4ac/9431796/fbb8040f11c0/e-78-00563-fig6.jpg

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