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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. | URI: | http://hdl.handle.net/10316/109977 | 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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356Trihydroxyandrostan17oneActa-Crystallographica-Section-E-Structure-Reports-Online.pdf | 302.76 kB | Adobe PDF | View/Open |
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