Please use this identifier to cite or link to this item: http://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: http://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

Files in This Item:
File Description SizeFormat
Conformational Isomorphism of Organic Crystals Racemic and Homochiral Atenolol.pdf239.51 kBAdobe PDFView/Open
Show full item record

Page view(s)

85
checked on Sep 17, 2019

Download(s)

102
checked on Sep 17, 2019

Google ScholarTM

Check

Altmetric

Dimensions


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.