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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.
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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