Citation: WU Xiao-Yi, CHAO Zhi-Mao, WANG Chun, SUN Wen, ZHANG Gui-Feng. Extraction and Crystal Structure of β-Sitosterol[J]. Chinese Journal of Structural Chemistry, ;2014, 33(5): 801-806. shu

Extraction and Crystal Structure of β-Sitosterol

1.
Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing 100700, China

Corresponding author: CHAO Zhi-Mao,
Received Date: 27 June 2013
Available Online: 23 March 2014
Fund Project:

The title compound β-sitosterol (C₂₉H₅₀O), an active phytosterol in many medicinal and edible plants, was characterized by X-ray diffraction analysis and extensive nuclear magnetic resonance (NMR) data. It crystallizes in monoclinic system, space group P2₁ with C₂₉H₅₀O·1/2H₂O, a=9.4226(7), b=7.4824(9), c=36.889(3)Å, V=2597.0(4)Å³, Z=4, D_x=1.084 g/cm³, M_r=423.70, F(000)=948, and μ=0.064 mm^-1. The final R=0.0886 and wR=0.2234 for 10157 observed reflections (I>2σ(I)). The molecular crystal structure of β-sitosterol shows relative stereochemistry of 24R-ethylcholest-5-en-3β-ol. The molecule is composed of one steroid nucleus (3 six-membered rings and 1 five-membered ring) and one sidechain of 10 carbons. There are two C₂₉H₅₀O molecules and one H₂O molecule in a symmetrical unit, and the title compound is stacked into a special laminated structure through hydrogen bonds and van der Waal forces. The special laminated structure was first reported.
- β-sitosterol,
- crystal structure,
- NMR,
- X-ray diffraction,
- laminated structure
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