NMR crystallography: Toward chemical shift-driven crystal structure determination of the β-lactam antibiotic amoxicillin trihydrate

Crystal Growth and Design

Volumn 13, Issue 6, 2013, Pages 2390-2395

  Santos, Sérgio M ^a   Rocha, João ^a   Mafra, Luís ^a  

^a UNIVERSITY OF AVEIRO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AMOXICILLIN; CRYSTAL STRUCTURE DETERMINATION; LOWEST ENERGY STRUCTURE; NMR CHEMICAL SHIFTS; NMR CRYSTALLOGRAPHY; STRUCTURE GENERATION;

ANTIBIOTICS; CALCULATIONS; CRYSTALLOGRAPHY; MINERALOGY; MOLECULAR CRYSTALS;

CHEMICAL SHIFT;

EID: 84878648780     PISSN: 15287483     EISSN: 15287505     Source Type: Journal    
DOI: 10.1021/cg4002785     Document Type: Article

References (31)

1. Martineau, C.; Cadiau, A.; Bouchevreau, B.; Senker, J.; Taulelle, F.; Adil, K. Dalton Trans. 2012, 41, 6232
2. Brouwer, D. J. Magn. Reson. 2008, 194, 136
3. Brown, S. P. Solid State Nucl. Mag. 2012, 41, 1
4. Hansen, M.; Graf, R.; Sekharan, S.; Sebastiani, D. J. Am. Chem. Soc. 2009, 131, 5251
5. Mafra, L.; Santos, S. M.; Siegel, R.; Alves, I.; Almeida Paz, F. A.; Dudenko, D.; Spiess, H. W. J. Am. Chem. Soc. 2012, 134, 71
6. Dudenko, D.; Kiersnowski, A.; Shu, Jie.; Pisula, W.; Sebastiani, D.; Spiess, H. W.; Hansen, M. R. Angew. Chem., Int. Ed. 2012, 51, 11068
7. Salager, E.; Stein, R. S.; Pickard, C. J.; Elena, B.; Emsley, L. Phys. Chem. Chem. Phys. 2009, 11, 2610
8. Salager, E.; Day, G. M.; Stein, R. S.; Pickard, C. J.; Elena, B.; Emsley, L. J. Am. Chem. Soc. 2010, 132, 2564
9. See also Harris, R. K. Solid State Sci. 2004, 6, 1025 for further examples of the use of chemical shifts in structure determination
10. Day, G. M. Acta Crystallogr. B 2009, 65, 107
11. Day, G. M. Crystallogr. Rev. 2011, 17, 3
12. Reeves, C. R.; Rowe, J. E. Genetic Algorithms: Principles and Perspectives-a Guide to GA Theory; Kluwer Academic Publishers: Massachusetts, USA, 2003.
13. Boles, M. O.; Given, R. J.; Gane, P. A. C. Acta Crystallogr. B 1978, 34, 461
14. Wang, J. M.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157
15. Hunter, C. A.; Packer, M. J.; Zonta, C. Prog. Nucl. Magn. Reson. Spectrosc. 2005, 47, 27
16. Cross, K. J.; Wright, P. E. J. Magn. Reson. 1985, 64, 220
17. Osapay, K.; Case, D. A. J. Am. Chem. Soc. 1991, 113, 9436
18. Wolff, R.; Radeglia, R. In Encyclopedia of NMR; Grant, D. M., Harris, R. K., Eds.; Wiley: Chichester, U.K., 1996; Vol. 2, pp 488-497.
19. Buckingham, A. D. Can. J. Chem. 1960, 38, 300
20. Grayson, M.; Raynes, W. T. Magn. Reson. Chem. 1995, 33, 138
21. McConnell, H. M. J. Chem. Phys. 1957, 27, 226
22. Osapay, K.; Case, D. A. J. Am. Chem. Soc. 1991, 113, 9436
23. Haigh, C. W.; Mallion, R. B. J. Chem. Phys. 1982, 76, 4063
24. Christensen, A. S.; Sauer, S. P. A.; Jensen, J. H. J. Chem. Theory Comput. 2011, 7, 2078
25. Kuszewski, J.; Gronenborn, A. M.; Clore, G. M. J. Magn. Reson. B 1995, 107, 293
26. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260
27. Aradi, B.; Hourahine, B.; Frauenheim, T. J. Phys. Chem. A 2007, 111, 5678
28. Seifert, G.; Porezag, D.; Frauenheim, T. Int. J. Quantum Chem. 1996, 58, 185
29. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101
30. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269
31. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926