Chemical insight from crystallographic disorder: structural studies of a supramolecular beta-cyclodextrin/coumarin photochemical system

From a combination of X-ray crystallography, solid-state NMR, and theoretic al calculations, a model of a beta-cyclodextrin (beta-CD)-coumarin inclusio n complex has been developed which characterizes the complex as a 2:3 beta- CD-coumarin system with the coumarin molecules located in PCD dimer 'reacti on nano-tubes'; the model explains the reported yield for the coumarin phot odimerization reaction carried out in powdered solids.