Acta Cryst. (2004). E60, o1925-o1927  [ doi:10.1107/S1600536804023293 ]

3-Formyl-2-furanboronic acid: X-ray and DFT studies

B. Zarychta, K. Ejsmont, M. Bujak, J. Zaleski, A. Sporzynski, A. Miskiewicz, A. Strutynska and J. Serwatowski

Abstract: The molecule of the title compound, C₅H₅BO₄, is almost planar with the boronic acid group inclined to the furan ring by 3.7  (1)°. DFT (density functional theory) calculations at the B3LYP/6-311+G** level of theory (with no imaginary frequencies) were used to approximate the influence of hydrogen bonding on the molecular geometry and have confirmed the planarity of the molecule. No significant differences in geometrical parameters in the solid state and in the gas phase are associated with the presence of the O-HO intermolecular hydrogen-bonding network. The crystal packing is characterized by O-HO hydrogen-bonded dimers, which are additionally linked by O-HO, as well as C-HO interactions, resulting in the formation of a three-dimensional network.

Online 9 October 2004

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