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

Abstract

From a combination of X-ray crystallography, solid-state NMR, and theoretical calculations, a model of a β-cyclodextrin (β-CD)–coumarin inclusion complex has been developed which characterizes the complex as a 2∶3 β-CD–coumarin system with the coumarin molecules located in β-CD dimer ‘reaction nano-tubes’; the model explains the reported yield for the coumarin photodimerization reaction carried out in powdered solids.