Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10572
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dc.contributor.authorCastro, R. A. Esteves de-
dc.contributor.authorCanotilho, João-
dc.contributor.authorBarbosa, Rui M.-
dc.contributor.authorSilva, M. Ramos-
dc.contributor.authorBeja, A. Matos-
dc.contributor.authorPaixão, J. A.-
dc.contributor.authorRedinha, J. Simões-
dc.date.accessioned2009-07-08T14:08:10Z-
dc.date.available2009-07-08T14:08:10Z-
dc.date.issued2007-03-07-
dc.identifier.citationCrystal Growth & Design. 7:3 (2007) 496-500en_US
dc.identifier.issn1528-7483-
dc.identifier.urihttp://hdl.handle.net/10316/10572-
dc.description.abstractX-ray diffraction analysis of (R,S)- and S-atenolol crystalline forms was performed. The crystals studied were grown from evaporation of an ethanol/water solution. (R,S)-Atenolol crystallizes in the centrosymmetric space group C2/c, and S-atenolol crystallizes in a noncentrosymmetric space group C2. There is one symmetry independent molecule in (R,S)-atenolol crystals and two symmetry independent molecules in S-atenolol. However, due to disorder, two different molecular conformations were identified in the (R,S)-atenolol, and three different conformations were isolated in S-atenolol. Flexibility of molecular segments of the carbon chain is seen in conformational isomorphism and in the atomic position uncertainty. The molecular conformations given by X-ray diffraction were fully relaxed at the HF/6-31G* level of theory. The optimized structure was used as reference in comparison with molecular conformation in the solid state.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleConformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenololen_US
dc.typearticleen_US
dc.identifier.doi10.1021/cg0601857-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.openairetypearticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
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.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.orcid0000-0002-1263-9034-
crisitem.author.orcid0000-0001-6045-2330-
crisitem.author.orcid0000-0001-9555-8856-
crisitem.author.orcid0000-0003-1449-5123-
crisitem.author.orcid0000-0003-4634-7395-
Appears in Collections:FFUC- Artigos em Revistas Internacionais
FCTUC Física - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais
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