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

Autor: Ismail AZ; 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., Gunasekharan M; Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, Serdang, 43400, Selangor, Malaysia., Karunakaran T; Centre for Drug Research, Universiti Sains Malaysia, 11800 USM, Pulau Pinang, Malaysia., Mohd Faudzi SM; Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, Serdang, 43400, Selangor, Malaysia.; Natural Medicines and Product Research Laboratory, Institute of Bioscience, Universiti Putra Malaysia, Serdang, 43400, Selangor, Malaysia.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2023 Mar 10; Vol. 79 (Pt 4), pp. 287-291. Date of Electronic Publication: 2023 Mar 10 (Print Publication: 2023).
DOI: 10.1107/S2056989023001925
Abstrakt: High-quality single crystals of the title compound, 2C 13 H 11 NO 2 ·H 2 O, were grown and a structural analysis was performed. The asymmetric unit comprises one mol-ecule of 3-(3-hy-droxy-phen-yl)-1-(1 H -pyrrol-2-yl)prop-2-en-1-one ( 3HPPP ), 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 P 2/ c . 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 3HPPP . 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.
(© Ismail et al. 2023.)
Databáze: MEDLINE
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