Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10572
DC Field | Value | Language |
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dc.contributor.author | Castro, R. A. Esteves de | - |
dc.contributor.author | Canotilho, João | - |
dc.contributor.author | Barbosa, Rui M. | - |
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 | 2009-07-08T14:08:10Z | - |
dc.date.available | 2009-07-08T14:08:10Z | - |
dc.date.issued | 2007-03-07 | - |
dc.identifier.citation | Crystal Growth & Design. 7:3 (2007) 496-500 | en_US |
dc.identifier.issn | 1528-7483 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10572 | - |
dc.description.abstract | X-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.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Conformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenolol | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/cg0601857 | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
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.orcid | 0000-0002-1263-9034 | - |
crisitem.author.orcid | 0000-0001-6045-2330 | - |
crisitem.author.orcid | 0000-0001-9555-8856 | - |
crisitem.author.orcid | 0000-0003-1449-5123 | - |
crisitem.author.orcid | 0000-0003-4634-7395 | - |
Appears in Collections: | FFUC- Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Conformational Isomorphism of Organic Crystals Racemic and Homochiral Atenolol.pdf | 239.51 kB | Adobe PDF | View/Open |
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