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Title: 3β,5α,6β-Trihy-droxy-androstan-17-one
Authors: Andrade, L. C. R. 
Almeida, M. J. B. M. 
Paixão, J. A. 
Carvalho, J. F. S. 
Melo, M. L. Sá e 
Keywords: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.003 A°; R factor = 0.037; wR factor = 0.098; data-to-parameter ratio = 10.7
Issue Date: 1-May-2011
Publisher: International Union of Crystallography
Project: FCT 
Serial title, monograph or event: Acta Crystallographica Section E: Structure Reports Online
Volume: 67
Issue: Pt 5
Abstract: The title compound, C(19)H(30)O(4), is an androstan-17-one derivative synthesized from the dehydro-epiandrosterone through a sequential addition of an oxidant, followed by a trans-diaxial opening of the epoxide generated, with Bi(OTf)(3) (OTf is trifluoro-methane-sulfonate). The six-membered rings have a slightly flattened chair conformation, while the five-membered ring adopts a 14-α envelope conformation. All rings are trans fused. In the crystal, the mol-ecules are connected by O-H⋯O hydrogen bonds involving the hydroxyl and carbonyl groups, forming a three-dimensional network. A quantum mechanical ab initio Roothan Hartree-Fock calculation of the free mol-ecule gives bond lengths, valency angles and ring torsion angles of the free molecule at equilibrium geometry (energy minimum) close to the experimental values.
ISSN: 1600-5368
DOI: 10.1107/S1600536811011706
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais
I&D CNC - Artigos em Revistas Internacionais

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