Spectroscopic investigations and crystal structure from synchrotron powder data of the inclusion complex of β-cyclodextrin with atenolol

Inclusion complexes of atenolol with β-cyclodextrin (β-CD) in aqueous solution have been investigated with 1H NMR and UV–vis spectroscopy. The stoichiometry of this inclusion complex was established to be equimolar (1:1) and its stability constant was determined by UV–vis spectroscopy. The crystal structure of the β-CD–atenolol (1:1) inclusion compound has been solved from synchrotron powder diffraction data using direct-space search techniques. The crystal structure model and 1H NMR data are in good agreement and, with support of Hyperchem MM+ molecular dynamics results, suggest which protons are likely to be involved in the inclusion process that leads to the supramolecular architecture of this guest–host complex.