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https://hdl.handle.net/10316/10572
Title: | Conformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenolol | Authors: | Castro, R. A. Esteves de Canotilho, João Barbosa, Rui M. Silva, M. Ramos Beja, A. Matos Paixão, J. A. Redinha, J. Simões |
Issue Date: | 7-Mar-2007 | Publisher: | American Chemical Society | Citation: | Crystal Growth & Design. 7:3 (2007) 496-500 | 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. | URI: | https://hdl.handle.net/10316/10572 | ISSN: | 1528-7483 | DOI: | 10.1021/cg0601857 | Rights: | openAccess |
Appears in Collections: | FFUC- Artigos em Revistas Internacionais FCTUC Física - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
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