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Title: 5α,6α-Ep-oxy-7-norcholestan-3β-yl acetate
Authors: Andrade, L. C. R. 
Paixão, J. A. 
Almeida, M. J. M. 
Carvalho, J. F. S. 
Silva, M. M. C. 
Keywords: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.004 A°; R factor = 0.048; wR factor = 0.138; data-to-parameter ratio = 21.7
Issue Date: Jan-2012
Publisher: International Union of Crystallography
Project: project PEst-C/FIS/UI0036/2011 
Serial title, monograph or event: Acta Crystallographica Section E: Structure Reports Online
Volume: 68
Issue: Pt 1
Abstract: The title cholestan, C(28)H(46)O(3), was prepared by epoxidation of 7-norcholest-5-en-3β-yl acetate and crystallized by slow evaporation from an ethano-lic solution. All rings are trans fused. The 3β-acetate and the 17β-cholestane side chain are in equatorial positions. The mol-ecule is highly twisted due to its B-nor characteristic. A quantum chemical ab-initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond lengths and valency angles in close agreement with the experimental ones.
ISSN: 1600-5368
DOI: 10.1107/S1600536811054249
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
I&D CNC - Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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