Crystal structure of the inclusion complex of beta-cyclodextrin with mefenamic acid from high-resolution synchrotron powder-diffraction data in combination with molecular-mechanics calculations.
The crystal structure of the inclusion complex of beta-cyclo-dextrin with mefenamic acid has been determined from a combination of high-resolution synchrotron powder-diffraction data and molecular-mechanics calculations. A grid search indicates two possible solutions, which are corroborated by molecular-mechanics calculations, while Rietveld-refinement results suggest the crystal structure that is more likely to be formed in the solid state. Mefenamic acid is partially included in beta-cyclodextrin with either the xylyl or the benzoic-acid moiety being inside its cavity. In both solutions mefenamic acid and beta-cyclodextrin form a monomeric complex in a herringbone packing scheme.
Pop
Mihaela M
MM
University of Amsterdam, Faculty of Science, Laboratory for Crystallography, Institute of Molecular Chemistry, Nieuwe Achtergracht 166, The Netherlands. mihaela@science.uva.nl
Goubitz
Kees
K
Borodi
Gheorghe
G
Bogdan
Mircea
M
De Ridder
Dirk J A
DJ
Peschar
Rene
R
Schenk
Henk
H