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 journalArticle

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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