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Keywords:

  • hydrated (±)-mefloquine hydrochloride;
  • crystal structure determination;
  • X-ray powder diffraction;
  • Fourier transform–infrared spectroscopy

Albeit widely studied, the structure of the antimalarial drug (±)-mefloquine hydrochloride is still a controversial issue. A combination of X-ray powder diffraction, theoretical calculations and Fourier transform–infrared spectroscopy is used to unambiguously determine the crystal structure of the molecule in its active pharmaceutical ingredient. It is demonstrated that water is incorporated into the structure, leading to a hydrated form and, most importantly, to significant differences in both structure and bonding. Such changes can lead to significant differences in biological activity.