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Crystal structure and Hirshfeld surface analysis of 3-cyano­phenyl­boronic acid

In the title compound, C(7)H(6)BNO(2), 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 stacki...

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Detalles Bibliográficos
Autores principales: Cárdenas-Valenzuela, A. Jaquelin, González-García, Gerardo, Zárraga- Nuñez, Ramón, Höpfl, Herbert, Campos-Gaxiola, José J., Cruz-Enríquez, Adriana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946963/
https://www.ncbi.nlm.nih.gov/pubmed/29765741
http://dx.doi.org/10.1107/S2056989018003146
Descripción
Sumario:In the title compound, C(7)H(6)BNO(2), 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.