Theoretical investigations of conformational aspects of polymorphism. Part 1: o-acetamidobenzamide

Journal of the Chemical Society. Perkin Transactions 2

Volumn , Issue 4, 1998, Pages 763-772

  Buttar, David ^a   Charlton, Michael H ^a   Docherty, Robert ^a   Starbuck, Jonathan ^a,b  

^a ASTRAZENECA   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0347171982     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/a706978b     Document Type: Article

References (47)

1. W. C. McCrone, Physics and Chemistry in the Organic State, ed. D. Fox, M. M. Labes and A. Weissberger, Interscience, New York, 1965, vol. 2, p. 726.
2. F. H. Allen, O. Kennard and R. Taylor, Acc. Chem. Res., 1983, 16, 146.
3. G. R. Desiraju and J. A. R. P. Sarma, NATO ASI Summer School, Halifax, Nova Scotia, 1996 (proceedings to be published).
4. O. August, The Times, July 08, 1996.
5. O. Okada and M. L. Klein, J. Chem. Soc., Faraday Trans., 1996, 92, 2463.
6. J. D. Dunitz, Pure Appl. Chem., 1991, 63, 177.
7. H. R. Karfunkel and R. J. Gdanitz, J. Comput. Chem., 1992, 13, 1771.
8. J. R. Holden, Z. Du and L. Ammon, J. Comput. Chem., 1993, 14, 422.
9. A. Gavezzotti, J. Am. Chem. Soc., 1991, 113, 4622.
10. R. Docherty and W. Jones, Organic Molecular Solids, Properties and Applications, ed. W. Jones, CRC Press, New York, 1997.
11. K. D. M. Harris, M. Tremayne, P. Lightfoot and P. G. Bruce, J. Am. Chem. Soc., 1994, 116, 3543.
12. R. B. Hammond, K. J. Roberts, R. Docherty, M. Edmondson and R. Gairns, J. Chem. Soc., Perkin Trans. 2, 1996, 1527.
13. I. Weissbuch, L. Leiserowitz and M. Lahav, Adv. Mater., 1994, 6, 952.
14. R. J. Davey, N. Blagden, G. D. Potts and R. Docherty, J. Am. Chem. Soc., 1997, 119, 1767.
15. J. Bernstein and A. T. Hagler, J. Am. Chem. Soc., 1978, 100, 673.
16. J. J. Wolff, Angew. Chem., Int. Ed. Engl., 1996, 35, 2195.
17. G. R. Desiraju, Crystal Engineering - The Design Of Organic Solids, Elsevier, Amsterdam, 1989.
18. A. I. Kitaigorodski, Molecular Crystals and Molecules, Academic Press, New York, 1973.
19. Y. K. Kang, J. Phys. Chem., 1996, 100, 11 589.
20. W. R. Rocha and W. B. De Almeida, J. Comput. Chem., 1997, 18, 254.
21. K. Gundertofte, T. Liljefors, P. O. Norrby and I. Pettersson, J. Comput. Chem., 1996, 17, 429.
22. J. Llano and L. A. Montera, J. Comput. Chem., 1996, 17, 1371.
23. MOPAC93, QCPE program 455. Quantum Chemistry Program Exchange (QCPE), Creative Arts Building 181, Indiana University, Bloomington, Indiana 47405.
24. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P. Stewart, J. Am. Chem. Soc., 1985, 107, 3902.
25. J. J. P. Stewart, J. Comput. Chem., 1989, 10, 209.
26. A. Banerjee, N. Adams, J. Simons and R. Shepard, J. Phys. Chem., 1985, 89, 52.
27. GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lethe, J. Kendrick, K. Schoffel, P. Sherwood and R. J. Harrison, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Killer, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, V. R. Saunders and A. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalogue, Vol. 1, Program No. QG01 (GAMESS), 1980.
28. S. L. Mayo, B. D. Olafson and W. A. Goddard III, J. Phys. Chem., 1990, 94, 8897.
29. SYBYL Molecular Modelling Software, Tripos Inc., 1699 S. Hanley Rd., St. Louis, MO, USA.
30. M. Clark, R. D. Cramer and N. Van Opdenbosch, J. Comput. Chem., 1989, 10, 982.
31. CERIUS Molecular Modelling Software, MSI/Biosym Inc., Cambridge, UK.
32. K. Gundertofte, T. Liljefors, P. O. Norrby and I. Pettersson, J. Comput. Chem., 1996, 17, 429.
33. W. H. F. Smith and P. Wessel, Geophysics, 1990, 55, 293.
34. F. A. Momany, L. M. Carruthers, R. F. McGuire and H. A. Scherega, J. Phys. Chem., 1974, 78, 1595.
35. (a) R. Docherty, K. J. Roberts and G. Clydesdale, J. Crystal Growth, 1996, 166, 78;
36. (b) HABIT95, QCPE program 670. Quantum Chemistry Program Exchange (QCPE), Creative Arts Building 181, Indiana University, Bloomington, Indiana 47405.
37. L. A. Errede, M. C. Etter, R. C. Williams and S. M. Darnauer, J. Chem. Soc., Perkin Trans. 2, 1981, 233.
38. A. Gavezotti and G. Filippini, J. Am. Chem. Soc., 1995, 117, 12 299.
39. R. M. Stephenson and S. Malanowski, Handbook of The Thermodynamics of Organic Compounds, Elsevier, New York, 1987; T. Gomez, L. Alfonso and R. Sabbah, Themochim. Acta, 1982, 58, 311.
40. R. M. Stephenson and S. Malanowski, Handbook of The Thermodynamics of Organic Compounds, Elsevier, New York, 1987; T. Gomez, L. Alfonso and R. Sabbah, Themochim. Acta, 1982, 58, 311.
41. C. C. F. Blake and R. W. H. Small, Acta Crystallogr., Sect. B, 1972, 28, 2201.
42. M. H. Charlton, R. Docherty and M. G. Hutchings, J. Chem. Soc., Perkin Trans. 2, 1995, 2203.
43. AMSOL5.4, QCPE program 606. Quantum Chemistry Program Exchange (QCPE), Creative Arts Buiding 181, Indiana University, Bloomington, Indiana 47405.
44. D. A. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer and D. G. Truhlar, J. Comput. Chem., 1995, 16, 422.
45. D. J. Giesen, C. J. Cramer and D. G. Truhlar, J. Phys. Chem., 1995, 99, 7137.
46. F. H. Allen, S. E. Harris and R. Taylor, J. Comput.-Aided Mol. Des., 1996, 10, 247.
47. R. Payne, R. Roberts, R. Rowe and R. Docherty, J. Comput. Chem., 1998, 19, 1.