Development of prothioconazole solvates by prediction and experiment to enhance solubility and stability

The COSMO-RS model was used to predict the possibility of solvate formation of prothioconazole (PRO) and 20 different types of solvents (hydrogen bond donor and hydrogen bond acceptor types), and crystallization experiments inspired by the predicted results were carried out to obtain two solvent-free crystalline forms (Form Ⅰ and Form Ⅱ) and three solvates (SDiox, SDMSO and SFMD), three new crystal structures were reported for the first time, and detailed analytical characterization was used to rationalize the formation of solvates.