Absolute configuration of the antimalarial erythro-mefloquine – vibrational circular dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative

Abstract

The long-standing discussion of the absolute configuration of erythro-mefloquine is revisited, showcasing the strength of a combination of experimental and calculated vibrational circular dichroism spectroscopy. The resulting assignment of one of the most important antimalarials is subsequently confirmed by electronic circular dichroism spectroscopy and X-ray diffraction-based structure elucidation of thiourea derivatives, adding to the amount of evidence on the absolute configuration that had long remained a matter of debate.