The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis

Detalhes bibliográficos
Autor(a) principal: Canotilho, João
Data de Publicação: 2008
Outros Autores: Castro, Ricardo A. E., Rosado, Mário T. S., Silva, M. Ramos, Beja, A. Matos, Paixão, J. A., Redinha, J. Simões
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5016
https://doi.org/10.1016/j.molstruc.2008.04.029
Resumo: 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.
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spelling The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysisBetaxololMolecular structureX-ray diffractionDensity functional theoryNBO analysisMolecular flexibility conformersThe 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.http://www.sciencedirect.com/science/article/B6TGS-4SBY517-4/1/903bcc11f3a4623410c907f8bf4d39f32008-09-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5016http://hdl.handle.net/10316/5016https://doi.org/10.1016/j.molstruc.2008.04.029engJournal of Molecular Structure. In Press, Corrected Proof:Canotilho, JoãoCastro, Ricardo A. E.Rosado, Mário T. S.Silva, M. RamosBeja, A. MatosPaixão, J. A.Redinha, J. Simõesinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-10-15T14:11:22Zoai:estudogeral.uc.pt:10316/5016Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:28.969987Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
title The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
spellingShingle The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
Canotilho, João
Betaxolol
Molecular structure
X-ray diffraction
Density functional theory
NBO analysis
Molecular flexibility conformers
title_short The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
title_full The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
title_fullStr The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
title_full_unstemmed The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
title_sort The structure of betaxolol from single crystal X-ray diffraction and natural bond orbital analysis
author Canotilho, João
author_facet Canotilho, João
Castro, Ricardo A. E.
Rosado, Mário T. S.
Silva, M. Ramos
Beja, A. Matos
Paixão, J. A.
Redinha, J. Simões
author_role author
author2 Castro, Ricardo A. E.
Rosado, Mário T. S.
Silva, M. Ramos
Beja, A. Matos
Paixão, J. A.
Redinha, J. Simões
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Canotilho, João
Castro, Ricardo A. E.
Rosado, Mário T. S.
Silva, M. Ramos
Beja, A. Matos
Paixão, J. A.
Redinha, J. Simões
dc.subject.por.fl_str_mv Betaxolol
Molecular structure
X-ray diffraction
Density functional theory
NBO analysis
Molecular flexibility conformers
topic Betaxolol
Molecular structure
X-ray diffraction
Density functional theory
NBO analysis
Molecular flexibility conformers
description 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.
publishDate 2008
dc.date.none.fl_str_mv 2008-09-01
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10316/5016
http://hdl.handle.net/10316/5016
https://doi.org/10.1016/j.molstruc.2008.04.029
url http://hdl.handle.net/10316/5016
https://doi.org/10.1016/j.molstruc.2008.04.029
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Journal of Molecular Structure. In Press, Corrected Proof:
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eu_rights_str_mv openAccess
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dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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