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International Union of Crystallography, Acta Crystallographica Section E: Structure Reports Online, 11(66), p. o3041-o3041, 2010

DOI: 10.1107/s1600536810043515

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3β-Acet­oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri­azole-1-carboxyl­ate

Journal article published in 2010 by R. C. Santos, A. Matos Beja, J. A. R. Salvador, J. A. Paixão ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

The title triterpene, C35H53N3O4, is a C-28 carbamate derivative of 3β-acet­oxy­betulin 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 mol­ecule gives values for bond lengths and valency angles in close agreement with experimental values. The calculation also reproduces the observed mol­ecular conformation, with puckering parameters that agree well with those determined from the crystallographic study.