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3-(3-羟基苯基)-1-(1-吡咯-2-基)丙-2-烯-1-酮半水合物的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of 3-(3-hy-droxy-phen-yl)-1-(1-pyrrol-2-yl)prop-2-en-1-one hemihydrate.

作者信息

Ismail Ahmad Zaidi, Gunasekharan Mohanapriya, Karunakaran Thiruventhan, Mohd Faudzi Siti Munirah

机构信息

School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland, New Zealand.

Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, Serdang, 43400, Selangor, Malaysia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Mar 10;79(Pt 4):287-291. doi: 10.1107/S2056989023001925. eCollection 2023 Mar 1.

Abstract

High-quality single crystals of the title compound, 2CHNO·HO, were grown and a structural analysis was performed. The asymmetric unit comprises one mol-ecule of 3-(3-hy-droxy-phen-yl)-1-(1-pyrrol-2-yl)prop-2-en-1-one (), which was recently discovered to be a promising anti-MRSA candidate, and a half-mol-ecule of water. The compound crystallizes in the monoclinic space group 2/. The crystal structure features inter-molecular pyrrole-N-H⋯O (water), carbon-yl/keto-C-O⋯H-O-phenol and phenol-C-O⋯H (water) hydrogen bonds, which help to consolidate the crystal packing. A Hirshfeld surface analysis for the components in the asymmetric unit showed that H⋯H (40.9%) and H⋯C/C⋯H (32.4%) contacts make the largest contributions to the inter-molecular inter-actions of . Considering the presence of water, in its vicinity H⋯O/O⋯H and H⋯C/C⋯H are the most significant contacts, contributing 48.7 and 29.8%, respectively.

摘要

生长出了标题化合物2CHNO·HO的高质量单晶,并进行了结构分析。不对称单元包含一个3-(3-羟基苯基)-1-(1-吡咯-2-基)丙-2-烯-1-酮分子(最近被发现是一种有前景的抗耐甲氧西林金黄色葡萄球菌候选物)和半个水分子。该化合物结晶于单斜空间群2/。晶体结构具有分子间吡咯-N-H⋯O(水)、羰基/酮基-C-O⋯H-O-苯酚和苯酚-C-O⋯H(水)氢键,这些有助于巩固晶体堆积。对不对称单元中的组分进行的 Hirshfeld 表面分析表明,H⋯H(40.9%)和H⋯C/C⋯H(32.4%)接触对分子间相互作用的贡献最大。考虑到水的存在,在其附近H⋯O/O⋯H和H⋯C/C⋯H是最显著的接触,分别贡献48.7%和29.8%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/844e/10088324/bdb862e7ea69/e-79-00287-fig1.jpg

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