The absolute configuration of remisporine B was determined based on a comparison of experimental and calculated electronic circular dichroism (ECD) spectra. Density functional theory (DFT) was used to calculate the ECD spectra varying the parameter controlling the number of calculated electronic transitions. Mapping the reaction surface provided support for the proposed Diels–Alder dimerization of remisporine A to form remisporine B.
E. C. Sherer, J. R. Cheeseman and R. T. Williamson, Org. Biomol. Chem., 2015, 13, 4169 DOI: 10.1039/C5OB00082C
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