Collect. Czech. Chem. Commun. 1991, 56, 1983-1992
https://doi.org/10.1135/cccc19911983

The crystal structure of o-(1,2-dicarba-closo-dodecaborane-1-yl)methyl-cholesterol

Věra Šubrtová, Václav Petříček and Karel Malý

Institute of Physics, Czechoslovak Academy of Sciences, 180 40 Prague 8

Abstract

The structure of C2B10H11.CH2C27H45O was determined by X-ray diffraction. This compound crystallizes in the orthorhombic system with the P212121 space group. The unit cell parameters are a = 994.0(4), b = 3 231.0(7), c = 1 039.6(2) pm, V = 3 338 . 106 pm3, Z = 4, calculated density Dc = 1.080Mg m-3. Mr = 542.9, linear absorption coefficient μ(MoK α) = 0.54 cm-1 F(000) = 1 184. Intensities were measured at room temperature, radiation used λ(MoK α) = 71.073 pm. Final R = 0.063 for 2 099 observed independent reflections. The studied molecule is built from ortho-carborane icosahedron connected with the cholesterol through the methylene CH2 group bonded to the icosahedral carbon atom C(B1) (C-C= 151.0(7) pm) and to the oxygen atom of the cholesterol (C-O = 138.3(7) pm). Valence angle C(B1)-C-O = 108(2)°, torsion angle C(B1)-C-O-C(3) = 164(4)°.