Molecular-Packing Analysis of Some Glucofuranoimidazolidine Crystals

Abstract

Lattice-energy minimization for seven glucofuranoimidazolidine crystals was carried out in the atom-atom approach using an (exp-6-1) form for atom-pair interactions. Molecular rotation and translation and also internal rotations were optimized along with cell parameters starting from experimental structures. The fit between optimized and observed structures can be considered satisfactory in spite of the existence of hydrogen-bond interactions in the crystals. The contribution of the Coulombic term to the estimated lattice energy was found to be very important but its effect on structural parameters was small.