Crystal structure of a hydrated form of mefloquine hydrochloride

What is it about?

In this work we determined the crystal structure of a hydrated form of mefloquine hydrochloride, a drug used in the treatment of malaria. This form was previously determined as a methanol solvate, which crystal structure was determined by single crystal X-ray diffraction. We used powder X-ray data and an ab initio simulated annealing approach to describe the presence of water molecules within the channels of the structure. Also, theoretical calculations gave evidence of the water molecules.

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Why is it important?

The importance of this work is related to identification, and subsequent quantification of phases, of possible polymorphs/solvates of mefloquine hydrochloride in the active pharmaceutical ingredient. As different crystal structures may present different physicochemical characteristics, it is important to determine the presence of different forms.