The Crystal and Molecular Structure of Cholesteryl Hexanoate at Room and Low Temperature

[摘要] Cholesteryl hexanoate (C33H56O2) is monoclinic, space group P21, with a = 12.162(3), b = 9.314(3), c = 13.643(5) ¡Ê, ¥â = 93. 55¡Æ(3) and two molecules per unit cell. The atomic coordinates from cholesteryl octanoate were used in an initial trial structure using X-ray intensities(Mo K¥á radiation) measured by a diffractometer at room temperature and -75¡É. Structure refinement by block-diagonal least squares gave R = 0.129 and 0.105 for room and low temperature experiments respectively. The molecules are arranged in monolayers with their long axes antiparallel and severely tilted. There is a close packing of cholesteryl groups within the monolayers. The crystal structures is very similar to those of cholesteryl octanoate and cholesteryl oleate.

[学科分类] 化学（综合）