An equimolar inclusion complex between imazalil, a selected fungicide, and β-cyclodextrin using anaqueous standard solution procedure has been obtained. The complex has been investigated insolution by 1H and 13C NMR techniques in combination with computational methods in order toestablish a valuable analytical protocol through which to gain insight into the interactions of the inclusioncomplex in aqueous solution. Intramolecular NMR distance constraints have been detected and usedfor three-dimensional complex structure determination. Keywords: Imazalil; cyclodextrins; inclusion complex; NMR spectroscopy; computational methods