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Title: 3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate
Authors: Santos, R. C. 
Beja, A. Matos 
Salvador, J. A. R. 
Paixão, J. A. 
Keywords: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.004 A°; R factor = 0.047; wR factor = 0.137; data-to-parameter ratio = 12.0
Issue Date: 31-Oct-2010
Publisher: International Union of Crystallography
Project: SFRH/BD/ 23700/2005 
Serial title, monograph or event: Acta Crystallographica Section E: Structure Reports Online
Volume: 66
Issue: Pt 11
Abstract: The title triterpene, C(35)H(53)N(3)O(4), is a C-28 carbamate derivative of 3β-acet-oxy-betulin prepared in a one-step reaction from the commercially available 1,1'-carbonyl-di(1,2,4-triazole) (CDT), crystallized from acetone/n-hexane. All rings are trans fused. The carbamate and acetate substituents are in axial and equatorial positions, respectively. 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/S1600536810043515
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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