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3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate.

Santos RC, Matos Beja A, Salvador JA, Paixão JA - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: All rings are trans fused.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.

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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.

No MeSH data available.


ORTEPII plot of the title compound showing the atomic numbering scheme. Displacement ellipsoids are drawn at the 50% level. H atoms are depicted as spheres of arbitrary radii.
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Fap1: ORTEPII plot of the title compound showing the atomic numbering scheme. Displacement ellipsoids are drawn at the 50% level. H atoms are depicted as spheres of arbitrary radii.


3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate.

Santos RC, Matos Beja A, Salvador JA, Paixão JA - Acta Crystallogr Sect E Struct Rep Online (2010)

ORTEPII plot of the title compound showing the atomic numbering scheme. Displacement ellipsoids are drawn at the 50% level. H atoms are depicted as spheres of arbitrary radii.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3009070&req=5

Fap1: ORTEPII plot of the title compound showing the atomic numbering scheme. Displacement ellipsoids are drawn at the 50% level. H atoms are depicted as spheres of arbitrary radii.
Bottom Line: All rings are trans fused.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.

View Article: PubMed Central - HTML - PubMed

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.

No MeSH data available.