Crystal structure of jatrophone dihydrobromide

Abstract

The molecular structure and absolute configuration of jatrophone dihydrobromide, C₂₀H₂₆Br₂O₃, have been established by a three-dimensional single-crystal X-ray analysis. The crystals are orthorhombic, space group P2₁2₁2₁ and the cell constants are a= 21·974(3), b= 12·486(3), c= 7·127(2)Å, with Z= 4. The structure was solved by the heavy-atom method and refined by Fourier and least-squares techniques to R= 0·047 for 864 independent reflections measured by diffractometry. The absolute configuration was established both by examination of Friedel pairs and by independent least-squares refinement of the two possible enantiomers, taking into account the anomalous dispersion effect from the bromine atoms.