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. 2016 Nov 24;12:2523–2534. doi: 10.3762/bjoc.12.247

Figure 12.

Figure 12

Experimental HPLC-ECD spectra of 3b (first eluted stereoisomer) and 3c (third eluted stereoisomer) compared with the Boltzmann-weighted ECD spectra computed for the CAM-B3LYP/TZVP PCM/MeCN low-energy conformers of (2R,5’’R)-3 at various levels.