Design, screening, and properties of novel solvates of azoxystrobin based on isomorphism

Abstract

Based on the reported isomorphism of azoxystrobin (AZO) solvates, five novel AZO solvates, including the dimethyl succinate solvate (AZO–DMS), ethyl butyrate solvate (AZO–EB), thiophene solvate (AZO–TP), furan solvate (AZO–FN), and 1,2-diethoxyethane solvate (AZO–DEE), were successfully designed and prepared experimentally. The single crystal structures of AZO–DMS and AZO–FN solvates were determined by single crystal X-ray diffraction. The properties of the five solvates were comprehensively characterized by powder X-ray diffraction and thermal analysis. The Hirshfeld surface analysis and intermolecular interactions of the AZO conformation in the crystal structures were investigated. This study demonstrates that the solvent molecular size is important for the formation of isomorphic AZO solvates.