Isolation and Crystal Structure of Stigmast-4-ene-3β,6β-diol

摘要

The title compound (C29H50O2, Mr = 430.69) was isolated from the algae Halimeda xishaensis collected from the South China Sea. Its crystal structure was determined by single-crystal X-ray diffraction for the first time. The crystal belongs to orthorhombic, space group P212121 with a = 8.1560(13), b = 10.7861 (18), c = 29.973(5) A, V = 2636.8(8)A3, Z = 4, Dc = 1.085 g/cm3, F(000)= 960, μ(Mo-Ka) = 4.533 mm-1, λ = 0.71073 A, S = 1.061, (△ρ)max= 0.382 and (△ρ)min= -0.244e/A3. The structure was refined to R = 0.0561 and wR = O. 1553 for 2711 observed reflections with I ＞ 2σ(I). X-ray diffraction analysis reveals that the title compound has two β-OH groups, and the side chain is saturated. There exist two intermolecular hydrogen bonds between three molecules.