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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 ?-? and B?? 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

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Crystal structure and Hirshfeld surface analysis of 3-cyano-phenyl-boronic acid.

Cárdenas-Valenzuela A Jaquelin AJ González-García Gerardo G Zárraga-Nuñez Ramón R Höpfl Herbert H Campos-Gaxiola José J JJ Cruz-Enríquez Adriana A

Acta crystallographica. Section E, Crystallographic communications 20180302 Pt 4

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 ...[more]

PMID: 29765741

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