Structural analysis of metastable pharmaceutical loratadine form II, by 3D electron diffraction and DFT+D energy minimisation
Grahame R. Woollam, Partha Pratim Das, Enrico Mugnaioli, Iryna Andrusenko, Athanasios Galanis, Jacco van de Streek, Stavros Nicolopoulos, Mauro Gemmi, Trixie Wagner
Abstract
Coupling 3D electron diffraction and density functional theory provided the metastable pharmaceutical crystal structure within nanometre range, under ambient conditions.
Topics & Concepts
LoratadineMetastabilityMinimisation (clinical trials)Electron diffractionDiffractionElectronMaterials scienceChemistryMathematicsPhysicsOrganic chemistryPharmacologyMedicineOpticsQuantum mechanicsStatisticsX-ray Diffraction in CrystallographyCrystallography and molecular interactionsCrystallization and Solubility Studies