Lumefantrine comparative study: single crystal, powder X-ray diffraction, Hirshfeld surface, and thermal analysis

Abstract

Lumefantrine is an antimalarial drug and its crystal structure is still absent in the CCDC database. The authors propose a method to obtain the single crystal of this compound and characterize it by single crystal X-ray diffraction (XRD), FTIR, and thermal analysis. Intermolecular interactions are rationalized using the Hirshfeld surface analysis. Ethanol and dichloromethane (1:1 v/v) are used to crystallize the single crystals. The compound crystallizes in the space group P21 with a = 8.7830(11) Å, b = 9.4326(7) Å, c = 15.8299(16) Å, and β = 95.560(9)°, with two molecules in each unit cell. CIF fully simulates the PXRD results. The measured characteristic IR absorption bands belong to the pure material. The single crystal melting point is 128.6 °C (Tonset); the heat of fusion (ΔHfus) is 73.2 J/g, and the thermal degradation process starts at 219 °C, which is confirmed by two steps of the mass loss in the thermogravimetry curve. The CCDC deposit number is 1877120.