Influence of the substituents on the structure and properties of benzoxaboroles.

Benzoxaboroles possessing aryl substituents in the oxaborole ring were synthesized, and their structures were determined by single-crystal X-ray diffraction. Structures in the solid state are centrosymmetric dimers with two intermolecular hydrogen bonds. These compounds were investigated using a combination of the spectroscopic and the computational approach, comparing their properties with the unsubstituted compound.

Single-crystal and powder X-ray diffraction and solid-state 13C NMR of p-nitrophenyl glycopyranosides, the derivatives of D-galactose, D-glucose, and D-mannose.

The X-ray diffraction patterns, (13)C CP MAS NMR spectra, and powder X-ray diffraction analyses were obtained for selected p-nitrophenyl glycosides: alpha- and beta-D-galactopyranosides (1 and 2), alpha- and beta-D-glucopyranosides (3 and 4), and alpha- and beta-D-mannopyranosides (5 and 6). In X-ray diffraction analysis of 1 and 2, characteristic shortening and lengthening of selected bonds were observed in the molecules of 1 due to anomeric effect, and in the crystal lattice of 1 and 2, hydrogen bonds of complex network were detected. In the crystal asymmetric unit of 1 there were two independent molecules, whereas in 2 there was one molecule.

Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods.

Boronic acids have emerged as one of the most useful class of organoboron molecules, with application in synthesis, catalysis, analytical chemistry, supramolecular chemistry, biology, and medicine. In this study, the structural and spectroscopic properties of n-butylboronic acid were investigated using experimental and theoretical approaches. X-ray crystallography method provided structural information on the studied compound in the solid state.