Analysis of nonvalent interactions in the crystals of conformational polymorphs of the composition C a H b N c O d S e by means of molecular voronoi-dirichlet polyhedra

Abstract

Nonvalent interactions in crystals of compounds of the composition C a H b N c O d S e that exhibit conformational polymorphism and have no fewer than four structurally characterized modifications are analyzed using molecular Voronoi-Dirichlet polyhedrals. A unique combination of the types of occurring intra- and intermolecular nonvalent contacts is shown to correspond to each conformational polymorph. Nonvalent interactions involving hydrogen atoms are found to occur most often in crystal structures, and least often those involving S, N, and O atoms.