TY - JOUR
T1 - Structure of 4-thioethyl-4-cholesten-3-one, C29H48OS
AU - Gałecki, Zdzisłew
AU - Grochulski, Paweł
AU - Wawrzak, Zdzisław
AU - Szyczewski, Andrzej
PY - 1990/4
Y1 - 1990/4
N2 - 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.
AB - 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.
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U2 - 10.1007/BF01160972
DO - 10.1007/BF01160972
M3 - Article
AN - SCOPUS:4243815118
SN - 0277-8068
VL - 20
SP - 179
EP - 185
JO - Journal of Crystallographic and Spectroscopic Research
JF - Journal of Crystallographic and Spectroscopic Research
IS - 2
ER -