Crystal Structures of New Ivermectin Pseudopolymorphs

New pseudopolymorphs of ivermectin (IVM), a potential anti-COVID-19 drug, were prepared. The crystal structure for three pseudopolymorphic crystalline forms IVM has been determined using single-crystal X-ray crystallographic analysis. molecular conformation in crystals compared with the isolated molecules modeled by DFT calculations. In solvent relatively small (ethanol), monoclinic (space group I2), which contains two types voids. When crystallized from solvents larger molecules, like γ-valerolactone (GVL) and methyl tert-butyl ether (MTBE), orthorhombic P212121). Calculations lattice energy indicate that interactions between play minor role; main contribution to is made itself, form framework structure. Interactions evaluated Hirshfeld surface Thermal analysis new was performed differential scanning calorimetry thermogravimetric