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Title: 3β-Hy-droxy-lup-20(29)-en-28-yl 1H-imidazole-1-carboxyl-ate
Authors: Santos, R. C. 
Matos-Beja, A. 
Salvador, J. A. R. 
Paixão, J. A. 
Keywords: single-crystal X-ray study; T = 293 K; mean (C–C) = 0.005 A°; R factor = 0.049; wR factor = 0.119; data-to-parameter ratio = 8.7
Issue Date: 30-Jun-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 7
Abstract: The title triterpene, C(34)H(52)N(2)O(3), is a C-28 carbamate derivative of betulin prepared in a one-step reaction from the commercially available 1,1'-carbonyl-diimidazole (CDI). All rings are fused trans. The X-ray study shows the retention of the configuration of C-28 with respect to the known chiral centres of the molecule. In the crystal, the mol-ecules are O-H⋯O hydrogen bonded via the hy-droxy group and the carbonyl group of the carbamate function into chains running along the c axis. A quantum-mechanical ab initio Roothaan Hartree-Fock calculation of the equilibrium geometry of the isolated mol-ecule gives values for bond-lengths and valency angles close to the experimental values. The calculations also reproduce the mol-ecular conformation well, with calculated puckering parameters that agree well with the observed values.
ISSN: 1600-5368
DOI: 10.1107/S160053681002489X
Rights: openAccess
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais

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