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Crystal structure and Hirshfeld surface analysis of (E)-3-(3-iodo-phen-yl)-1-(4-iodo-phen-yl)prop-2-en-1-one.

ABSTRACT: The title compound, C15H10I2O, is a halogenated chalcone formed from two iodine substituted rings, one para-substituted and the other meta-substituted, linked through a prop-2-en-1-one spacer. In the mol-ecule, the mean planes of the 3-iodo-phenyl and the 4-iodo-phenyl groups are twisted by 46.51 (15)°. The calculated electrostatic potential surfaces show the presence of σ-holes on both substituted iodines. In the crystal, the mol-ecules are linked through type II halogen bonds, forming a sheet structure parallel to the bc plane. Between the sheets, weak inter-molecular C-H⋯π inter-actions are observed. Hirshfeld surface analysis showed that the most significant contacts in the structure are C⋯H/H⋯C (31.9%), followed by H⋯H (21.4%), I⋯H/H⋯I (18.4%). I⋯I (14.5%) and O⋯H/H⋯O (8.1%).

SUBMITTER: Spruce KJ 

PROVIDER: S-EPMC6944092 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(3-iodo-phen-yl)-1-(4-iodo-phen-yl)prop-2-en-1-one.

Spruce Kieran J KJ   Hall Charlie L CL   Potticary Jason J   Pridmore Natalie E NE   Cremeens Matthew E ME   D'ambruoso Gemma D GD   Matsumoto Masaomi M   Warren Gabrielle I GI   Warren Stephen D SD   Hall Simon R SR  

Acta crystallographica. Section E, Crystallographic communications 20200101 Pt 1

The title compound, C<sub>15</sub>H<sub>10</sub>I<sub>2</sub>O, is a halogenated chalcone formed from two iodine substituted rings, one <i>para</i>-substituted and the other <i>meta</i>-substituted, linked through a prop-2-en-1-one spacer. In the mol-ecule, the mean planes of the 3-iodo-phenyl and the 4-iodo-phenyl groups are twisted by 46.51 (15)°. The calculated electrostatic potential surfaces show the presence of σ-holes on both substituted iodines. In the crystal, the mol-ecules are linked  ...[more]

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