(2 R,4 S,5 S)-5-Meth-oxy-4-methyl-3-oxohept-6-en-2-yl benzoate

IUCrdata. 2021 Sep 17;6(Pt 9):x210951. doi: 10.1107/S2414314621009512. eCollection 2021 Sep.

Abstract

The title compound, C16H20O4, was synthesized in the course of the total synthesis of fusaequisin A in order to verify and confirm the configurations of the stereogenic centers and to exclude the possibility of epimerization during the methyl-ation process. The crystal structure of the title compound at 100 K has ortho-rhom-bic (P212121) symmetry. The absolute configuration was determined by anomalous dispersion and agrees with the configuration of the allylic alcohol used in the synthesis.

Keywords: crystal structure; epimerization; methyl­ation; structural elucidation.

Grants and funding

The TU Dortmund and the DFG are gratefully acknowledged for financial support.