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


ABSTRACT: High-quality single crystals of the title compound, 2C13H11NO2·H2O, were grown and a structural analysis was performed. The asymmetric unit comprises one mol-ecule of 3-(3-hy-droxy-phen-yl)-1-(1H-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 P2/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.

SUBMITTER: Ismail AZ 

PROVIDER: S-EPMC10088324 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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

Ismail Ahmad Zaidi AZ   Gunasekharan Mohanapriya M   Karunakaran Thiruventhan T   Mohd Faudzi Siti Munirah SM  

Acta crystallographica. Section E, Crystallographic communications 20230310 Pt 4


High-quality single crystals of the title compound, 2C<sub>13</sub>H<sub>11</sub>NO<sub>2</sub>·H<sub>2</sub>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<i>H</i>-pyrrol-2-yl)prop-2-en-1-one (<b>3HPPP</b>), 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 <i>P</i>2/<i>c</i>. The crystal structure features in  ...[more]

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