K. Rajalakshmi et al., Crystal and molecular structure of synthetic cholesterol compounds vitaminD3-analogues (I) 24(S)-hydroxy coprastan-3-one & (II) 24(R)-hydroxy coprastan-3-one, MOLEC CRYST, 369, 2001, pp. 243-271
The title compound I (24-(S)-Hydroxy Coprastan-3-one) crystallises in ortho
rhombic space group P2(1)2(1)2(1) with Z = 4. The unit cell dimensions are
a = 6.701(2)Angstrom, b = 11.506(8)Angstrom, c = 32.183(4)Angstrom, V = 248
1(2)Angstrom (3), D-cal = 1.077 Mg/m(3). The tide compound II (24-(R)-Hydro
xy Coprastan-3-one) crystallises in orthorhombic space group P212121 with t
wo molecules per assymetric unit and with Z = 8. The Unit cell dimensions a
re a = 10.954(2)Angstrom, b = 21.757(6)Angstrom, c = 21.130(7)Angstrom, V =
5035.0(2)Angstrom (3), D-cal = 1.062 Mg/m(3). In compound I and in both th
e molecules of compound II, the rings A, B & C are in chair conformation an
d the five membered ring D is in envelope conformation. The priority sequen
ce attached to the chiral carbon C24 has "S" designation in compound I and
"R" designation in compound II. The structures are stabilized by C-H . . .O
and O-H---O hydrogen bonds.