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Structure of Cholesteryl Crotonate  

박영자 (숙명여자대학교 화학과)
신정미 (숙명여자대학교 자연과학연구소)
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Korean Journal of Crystallography / v.13, no.1, 2002 , pp. 21-24 More about this Journal
Abstract
The crystal structure of cholesteryl crotonate was investigated by X-ray diffraction. Crystallo-graphic data for the title compound: P2₁, a = 13.446(4) , b = 11.802(3) , c = 18.782(5) , β = 103.99(2)°, Z = 4. Reflections were collected with an Enraf-Nonius CAD-4 diffractometer equipped with a graphite monochromator. The structure was solved by direct methods and refined by least-squares analyses. The final R value was 0.092 for 1604 reflections. The cholesterol fragment of the title compound were in good agreement with those for related cholesterol derivatives. The molecules were stacked in clearly separated layers. At the center of the layers, there were cholesterol-cholesteryl interactions between the symmetry-related A molecules and the cholesteryl-C(17) side chain of B molecules. There were also interactions between the C(17) side chain of A molecules and the crotonate chains off and B molecules in the interface region between layers. The crystal structure of the title compound turned out to be isostructural with those of cholesteryl ethylcarbonate, cholesteryl propylcarbonate, and cholesterol crotylcarbonate. The crystals show the liquid crystalline state having the cholesteric phase.
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