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Conformational isomorphism of organic crystals : Racemic and homochiral atenolol
| Content Provider | Semantic Scholar |
|---|---|
| Author | Castro, Ricardo A. E. Canotilho, João Barbosa, Rui M. Silva, Manuela Ramos Beja, A. M. Matos Paixão, José António Redinha, José Simões |
| Copyright Year | 2007 |
| 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. |
| Starting Page | 496 |
| Ending Page | 500 |
| Page Count | 5 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/cg0601857 |
| Alternate Webpage(s) | https://estudogeral.sib.uc.pt/bitstream/10316/10572/1/Conformational%20Isomorphism%20of%20Organic%20Crystals%20Racemic%20and%20Homochiral%20Atenolol.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/cg0601857 |
| Volume Number | 7 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
