The crystal structure of 4-thioethyl-4-cholesten-3-one, C29H48OS, has been determined by X-ray methods. The compound is orthorhombic:P212121, a=7.787(2), b=12.586(4), c=27.960(6) Å, V=2740(3) Å3, Mr=444.8, Z=4, Dx=1.08 Mg m-3, Cu Kα radiation (λ=1.5418 Å), μ=11.2 cm-1, F(000)=984. Final R=0.073 and Rw=0.057 for 1562 reflections. A comparison with other 4-substituted 4-en-3-ore steroids suggests that the A ring conformation and its relative orientation can be influenced by the thioethyl substituent. The C4 side chain is turned under the steroid skeleton. The cholesterol side chain is fully extended, with a trans, +gauche conformation of the terminal C26 and C27 methyl groups.
|Original language||English (US)|
|Number of pages||7|
|Journal||Journal of Crystallographic and Spectroscopic Research|
|State||Published - Apr 1 1990|
ASJC Scopus subject areas
- Structural Biology
- Condensed Matter Physics