Crystal structure and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one

In the title compound, 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 molecules are linked into chains by weak C — H...O interactions 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 interactions along the a axis. These layers, parallel to the (001) plane, are linked by van der Waals interactions, 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%).

Source: Acta Crystallographica Section E - August 30, 2023 Category: Chemistry Authors: Akkurt, M. Naghiyev, F.N. Khrustalev, V.N. Asadov, K.A. Khalilov, A.N. Bhattarai, A. Mamedov, İ .G. Tags: crystal structure E configuration weak C — H...O interactions face-to-face π – stacking interactions Hirshfeld surface analysis research communications Source Type: research