Spectroscopic investigations and crystal structure from synchrotron powder data of the inclusion complex of beta-cyclodextrin with atenolol.
Inclusion complexes of atenolol with beta-cyclodextrin (beta-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 beta-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.
Borodi
Gheorghe
G
National Institute for R&D of Isotopic and Molecular Technologies, P.O. Box 700, R-400293 Cluj-Napoca 5, Romania.
Bratu
Ioan
I
Dragan
Felicia
F
Peschar
René
R
Helmholdt
Robert B
RB
Hernanz
Antonio
A
D001262:Atenolol / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D017356:Synchrotrons; D047392:beta-Cyclodextrins / Q000737:chemistry*
D047392:beta-Cyclodextrins; D001262:Atenolol