The crystal and molecular structure of oestradiol 3-p-bromobenzoate

Abstract

The crystal structure of oestradiol 3-p-bromobenzoate, C₂₅H₂₇O₃Br, has been determined by three-dimensional X-ray diffraction methods. The crystals are orthorhombic, a= 20·51, b= 9·54, c= 10·94 Å, Z= 4, space-group P2₁2₁2₁. The structure was solved by heavy-atom and three-dimensional Fourier methods, and refined by least-squares calculations. The final R value over 1022 independent reflexions was 0·082. Ring C of the steroid skeleton has a normal chair form, and ring D is represented by the β-envelope conformation.