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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. | URI: | https://hdl.handle.net/10316/110155 | 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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3Hydroxylup2029en28yl-1Himidazole1carboxylateActa-Crystallographica-Section-E-Structure-Reports-Online.pdf | 445.92 kB | Adobe PDF | View/Open |
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