Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/110157
DC Field | Value | Language |
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dc.contributor.author | Santos, R. C. | - |
dc.contributor.author | Beja, A. Matos | - |
dc.contributor.author | Salvador, J. A. R. | - |
dc.contributor.author | Paixão, J. A. | - |
dc.date.accessioned | 2023-11-15T12:13:58Z | - |
dc.date.available | 2023-11-15T12:13:58Z | - |
dc.date.issued | 2010-10-31 | - |
dc.identifier.issn | 1600-5368 | pt |
dc.identifier.uri | https://hdl.handle.net/10316/110157 | - |
dc.description.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. | pt |
dc.language.iso | eng | pt |
dc.publisher | International Union of Crystallography | pt |
dc.relation | SFRH/BD/ 23700/2005 | pt |
dc.rights | openAccess | pt |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt |
dc.subject | single-crystal X-ray study | pt |
dc.subject | T = 293 K; mean (C–C) = 0.004 A° | pt |
dc.subject | R factor = 0.047 | pt |
dc.subject | wR factor = 0.137 | pt |
dc.subject | data-to-parameter ratio = 12.0 | pt |
dc.title | 3β-Acet-oxy-lup-20(29)-en-28-yl 1H-1,2,4-tri-azole-1-carboxyl-ate | pt |
dc.type | article | - |
degois.publication.firstPage | o3041 | pt |
degois.publication.lastPage | o3041 | pt |
degois.publication.issue | Pt 11 | pt |
degois.publication.title | Acta Crystallographica Section E: Structure Reports Online | pt |
dc.peerreviewed | yes | pt |
dc.identifier.doi | 10.1107/S1600536810043515 | pt |
degois.publication.volume | 66 | pt |
dc.date.embargo | 2010-10-31 | * |
uc.date.periodoEmbargo | 0 | pt |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.fulltext | Com Texto completo | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1449-5123 | - |
crisitem.author.orcid | 0000-0003-0779-6083 | - |
crisitem.author.orcid | 0000-0003-4634-7395 | - |
Appears in Collections: | FFUC- Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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3Acetoxylup2029en28yl-1H124triazole1carboxylateActa-Crystallographica-Section-E-Structure-Reports-Online.pdf | 311.62 kB | Adobe PDF | View/Open |
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