Crystal structure model based on the analysis of hydrophilic-hydrophobic ratio in molecules. Isosteviol derivatives

Abstract

In the context of an earlier suggested model for the crystal structure description, based on the phenomenon of localization in the crystals of hydrophilic and hydrophobic regions, the comparative analysis of crystal packing and supramolecular structure in a series of isosteviol derivatives and their analogs, available in Cambridge Structural Database, was carried out. It was found that the observed in the crystals separation of hydrophilic and hydrophobic regions may be considered in frame of the theory of microphase separation in block copolymers, and the type of forming supramolecular structures depends on the ratio of volumes of hydrophilic and hydrophobic molecular fragments. Basing on the XRD data obtained for steviol bioside, possibilities for the prediction of morphology type of molecular packing in crystals using the calculations of hydrophobic-hydrophilic ratio are demonstrated.