Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5016
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dc.contributor.authorCanotilho, João-
dc.contributor.authorCastro, Ricardo A. E.-
dc.contributor.authorRosado, Mário T. S.-
dc.contributor.authorSilva, M. Ramos-
dc.contributor.authorBeja, A. Matos-
dc.contributor.authorPaixão, J. A.-
dc.contributor.authorRedinha, J. Simões-
dc.date.accessioned2008-09-01T15:02:30Z-
dc.date.available2008-09-01T15:02:30Z-
dc.date.issued2008-09-01T15:02:30Z-
dc.identifier.citationJournal of Molecular Structure. In Press, Corrected Proof:en_US
dc.identifier.urihttp://hdl.handle.net/10316/5016-
dc.description.abstractThe 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.urihttp://www.sciencedirect.com/science/article/B6TGS-4SBY517-4/1/903bcc11f3a4623410c907f8bf4d39f3en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectBetaxololen_US
dc.subjectMolecular structureen_US
dc.subjectX-ray diffractionen_US
dc.subjectDensity functional theoryen_US
dc.subjectNBO analysisen_US
dc.subjectMolecular flexibility conformersen_US
dc.titleThe structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysisen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.molstruc.2008.04.029-
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCFisUC – Center for Physics of the University of Coimbra-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0001-6045-2330-
crisitem.author.orcid0000-0002-1263-9034-
crisitem.author.orcid0000-0001-5782-8819-
crisitem.author.orcid0000-0001-9555-8856-
crisitem.author.orcid0000-0003-4634-7395-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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