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

Acta Crystallogr E Crystallogr Commun. 2023 Aug 30;79(Pt 9):847-851. doi: 10.1107/S2056989023007387. eCollection 2023 Sep 1.

Abstract

In the title com-pound, C16H13BrO, the planes of the aromatic rings are inclined at an angle of 23.49 (15)°, and the configuration about the C=C bond is E. In the crystal, the mol-ecules are linked into chains by weak C-H⋯O inter-actions along the b axis. Successive chains form a zigzag structure along the c axis, and these chains are connected to each other by face-to-face π-π stacking inter-actions along the a axis. These layers, parallel to the (001) plane, are linked by van der Waals inter-actions, thus consolidating the crystal structure. Hirshfeld surface analysis showed that the most significant contacts in the structure are H⋯H (43.1%), C⋯H/H⋯C (17.4%), Br⋯H/H⋯Br (14.9%), C⋯C (11.9%) and O⋯H/H⋯O (9.8%).

Keywords: E configuration; Hirshfeld surface analysis; crystal structure; face-to-face π–π stacking inter­actions; weak C—H⋯O inter­actions.