Crystal structure and Hirshfeld surface analysis of 3-cyano-phenyl-boronic 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 cyano-phenyl ring mean plane. In the crystal, mol-ecules 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 inter-actions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals inter-actions constitute a further major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 25.8% of the surface.

SUBMITTER: Cardenas-Valenzuela AJ 

PROVIDER: S-EPMC5946963 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature