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Structure determination of 3β-acetoxy-cholest-5-ene-7-one - A steroid
Babu Varghese
Published in
2002
Volume: 47
   
Issue: 1
Pages: 75 - 79
Abstract
The crystal structure of 3β-acetoxy-cholest-5-ene-7-one (C29H46O3) has been determined by X-ray diffraction methods. The compound crystallizes in the monoclinic crystal system (space group P21) with the unit cell parameters a = 9.632(1) Å, b = 12.280(1) Å, c = 23.099(2) Å, β = 99.52(1)°, and Z = 4. The structure has been solved by direct methods and refined to an R-value of 0.065 for 3927 observed reflections [F0 > 4σ(F0)]. Two crystallographically independent molecules (I and II) in the asymmetric unit have been observed. In both molecules, rings A and C of the steroid nucleus exist in a chair conformation. Ring B of molecule I adopts a 5α,6β half-chair conformation, and ring B of molecule II shows a 6α sofa conformation. Ring D adopts a 13α,14β half-chair conformation in molecule I and a 13α,14β half-chair conformation in molecule II. The crystal structure is stabilized by the intramolecular and intermolecular C-H⋯O interactions. © 2002 MAIK "Nauka/Interperiodica".
About the journal
JournalCrystallography Reports
ISSN10637745
Open AccessNo
Concepts (9)
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    3BETA ACETOXYCHOLEST 5 EN 7 ONE
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    Steroid
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    Unclassified drug
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    Article
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    Chemical interaction
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    Crystal structure
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    Crystallization
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    Structure analysis
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    X ray diffraction