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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 
Serial title, monograph or event: Acta Crystallographica Section E: Structure Reports Online
Volume: 66
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.
ISSN: 1600-5368
DOI: 10.1107/S160053681002903X
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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