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

ABSTRACT: In the title compound, C₁₅H₁₀BrFO, the mol-ecular structure consists of a 3-bromo-phenyl ring and a 4-fluoro-phenyl ring linked via a prop-2-en-1-one spacer. The 3-bromophenyl and 4-fluorophenyl rings make a dihedral angle of 48.90?(15)°. The mol-ecule has an E configuration about the C=C bond and the carbonyl group is syn with respect to the C=C bond. In the crystal, mol-ecules are linked by C-H?? inter-actions between the bromo-phenyl and fluoro-phenyl rings of mol-ecules, resulting in a two-dimensional layered structure parallel to the ab plane. The mol-ecular packing is stabilized by weak Br?H and F?H contacts, one of which is on the one side of each layer, and the second is on the other. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfeld surface analysis, which indicates that the most significant contacts are Cl?H/H?Cl (20.8%), followed by C?H/H?C (31.1%), H?H (21.7%), Br?H/H?Br (14.2%), F?H/H?F (9.8%), O?H/H?O (9.7%).

SUBMITTER: Atioglu Z 

PROVIDER: S-EPMC6362636 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature