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https://hdl.handle.net/10316/109827| 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 | metadata.degois.publication.title: | Acta Crystallographica Section E: Structure Reports Online | metadata.degois.publication.volume: | 68 | metadata.degois.publication.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. | URI: | https://hdl.handle.net/10316/109827 | 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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| File | Description | Size | Format | |
|---|---|---|---|---|
| 56Epoxy7norcholestan3yl-acetateActa-Crystallographica-Section-E-Structure-Reports-Online.pdf | 281.45 kB | Adobe PDF | View/Open |
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