Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5016
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Canotilho, João | - |
dc.contributor.author | Castro, Ricardo A. E. | - |
dc.contributor.author | Rosado, Mário T. S. | - |
dc.contributor.author | Silva, M. Ramos | - |
dc.contributor.author | Beja, A. Matos | - |
dc.contributor.author | Paixão, J. A. | - |
dc.contributor.author | Redinha, J. Simões | - |
dc.date.accessioned | 2008-09-01T15:02:30Z | - |
dc.date.available | 2008-09-01T15:02:30Z | - |
dc.date.issued | 2008-09-01T15:02:30Z | - |
dc.identifier.citation | Journal of Molecular Structure. In Press, Corrected Proof: | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5016 | - |
dc.description.abstract | The structure of betaxolol obtained from ethanol:water solution was studied by X-ray diffraction. The geometrical parameters needed to define the structure are tabulated. The X-ray data show the existence of two conformers in the unit cell differing only in the conformation of the cyclopropylmethoxy fragment. Differences in the bond lengths angles and dihedral between both conformations are observed. The cyclopropyl groups lie in approximately perpendicular planes. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGS-4SBY517-4/1/903bcc11f3a4623410c907f8bf4d39f3 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Betaxolol | en_US |
dc.subject | Molecular structure | en_US |
dc.subject | X-ray diffraction | en_US |
dc.subject | Density functional theory | en_US |
dc.subject | NBO analysis | en_US |
dc.subject | Molecular flexibility conformers | en_US |
dc.title | The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.molstruc.2008.04.029 | - |
uc.controloAutoridade | Sim | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
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.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0001-6045-2330 | - |
crisitem.author.orcid | 0000-0002-1263-9034 | - |
crisitem.author.orcid | 0000-0001-5782-8819 | - |
crisitem.author.orcid | 0000-0001-9555-8856 | - |
crisitem.author.orcid | 0000-0003-1449-5123 | - |
crisitem.author.orcid | 0000-0003-4634-7395 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file01b653431b1949b6a8c4a0936ce8c3ef.pdf | 846.31 kB | Adobe PDF | View/Open |
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