Crystal structure and Hirshfeld surface analysis of 3-cyanophenylboronic acid

Abstract

In the title compound, C7H6BNO2, the mean plane of the –B(OH)2 group is twisted by 21.28 (6)° relative to the cyanophenyl ring mean plane. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming chains propagating along the [101] direction. Offset π–π and B...π stacking interactions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals interactions constitute a further major contribution to the intermolecular interactions, with H...H contacts accounting for 25.8% of the surface.

Keywords

• crystal structure
• boronic acid
• hydrogen bonding
• offset π–π interactions
• Hirshfeld surface analysis