Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/110154| Title: | 3-Oxo-18α-olean-28,13β-olide | Authors: | Santos, R. C. Pinto, R. M. A. Beja, A. Matos Salvador, J. A. R. Paixão, J. A. |
Keywords: | single-crystal X-ray study; T = 295 K; mean (C–C) = 0.005 A°; R factor = 0.042; wR factor = 0.100; data-to-parameter ratio = 8.3 | Issue Date: | 31-Jul-2010 | Publisher: | International Union of Crystallography | Project: | SFRH/BD/23700/2005 SFRH/ BD/18013/2004 |
metadata.degois.publication.title: | Acta Crystallographica Section E: Structure Reports Online | metadata.degois.publication.volume: | 66 | metadata.degois.publication.issue: | Pt 8 | Abstract: | The title terpene, C(30)H(46)O(3), is a 28,13β-lactone of oleanolic acid prepared with bis-muth trifluoro-methane-sulfonate (OTf), Bi(OTf)(3)·xH(2)O. All rings are trans-fused. The X-ray study shows the inversion of the orientation of 18-H in the lactonization reaction. 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 experimental values. The calculation also reproduces the observed mol-ecular conformation, with puckering parameters that agree well with those determined from the crystallographic study. | URI: | https://hdl.handle.net/10316/110154 | ISSN: | 1600-5368 | DOI: | 10.1107/S160053681002903X | Rights: | openAccess |
| Appears in Collections: | FFUC- Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| 3Oxo18olean2813olideActa-Crystallographica-Section-E-Structure-Reports-Online.pdf | 313.89 kB | Adobe PDF | View/Open |
Page view(s)
78
checked on Oct 30, 2024
Download(s)
22
checked on Oct 30, 2024
Google ScholarTM
Check
Altmetric
Altmetric
This item is licensed under a Creative Commons License
