“…22e,f To terminate this puzzling situation, Reinscheid, Dittrich, Griesinger, and co-workers determined the (11S,12R) configuration for the (+)-isomer by X-ray analysis of the resulting MTPA amides of the two enantiomers of erythro-mefloquine. 23 A few months later, Sonnet and co-workers arrived at the same conclusion by X-ray crystallography, CD spectroscopy, and molecular modeling, 22g and their results were further validated by three total syntheses published the same year. 22h−j To understand how our methodology could have been useful to settle this 40-year controversy, we computed the NMR shifts of the two (R)-and (S)-MTPA amides of (11S,12R)-erythro-mefloquine (compounds 97 and 98, Figure 3).…”