Structure of 4-thioethyl-4-cholesten-3-one, C29H48OS

Zdzisłew Gałecki*, Paweł Grochulski, Zdzisław Wawrzak, Andrzej Szyczewski

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    1 Scopus citations

    Abstract

    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 languageEnglish (US)
    Pages (from-to)179-185
    Number of pages7
    JournalJournal of Crystallographic and Spectroscopic Research
    Volume20
    Issue number2
    DOIs
    StatePublished - Apr 1 1990

    ASJC Scopus subject areas

    • Structural Biology
    • Condensed Matter Physics
    • Spectroscopy

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