Submolecular partitioning of morphine hydrate based on its experimental charge density at 25 K

Acta Crystallographica Section B: Structural Science

Volumn 61, Issue 4, 2005, Pages 443-448

  Scheins, S ^a   Messerschmidt, M ^a   Luger, P ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CRYSTAL ATOMIC STRUCTURE; CRYSTALLOGRAPHY; MOLECULAR DYNAMICS; SURFACE PROPERTIES; X RAY DIFFRACTION;

ATOMIC REGIONS; FRAGMENT MOLECULES; MORPHINE HYDRATE; SUBMOLECULAR PARTITIONING;

DRUG PRODUCTS;

MORPHINE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRICITY; HYDROGEN BOND; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; ELECTROSTATICS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MORPHINE; WATER;

EID: 27644586347     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S010876810501637X     Document Type: Review

References (23)

1. Allen, F. H., Kennard, O., Watson, D., Brammer, L., Orpen, A. & Taylor, R. (1992). International tables for Crystallography, Vol. C, ch. 9.5, pp. 685-706. Amsterdam: Kluwer Academic Publishers.
2. Bader, R. F. W. (1994). Atoms in Molecules. A Quantum Theory, No. 22 in The International Series of Monographs on Chemistry, 2nd ed. Oxford: Clarendon Press.
3. Bruker AXS Inc. (1997-2001). Programs ASTRO, SMART, SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
4. Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
5. Bye, E. (1976). Acta Chem. Scand. B, 30, 549-554.
6. Cheeseman, J., Keith, T. A. & Bader, R. F. W (1992). AIMPAC Program Package. McMaster University, Hamilton, Ontario.
7. Cremer, D. & Pople, J. (1975). J. Am. Chem. Soc. 97, 1354-1358.
8. Espinosa, E., Lecomte, C. & Molins, E. (1999). Chem. Phys. Lett. 300, 745-748.
9. Espinosa, E., Souhassou, M., Lachekar, H. & Lecomte, C. (1999). Acta Cryst. B55, 563-572.
10. Flaig, R., Koritsánszky, T., Dittrich, B., Wagner, A. & Luger, P. (2002). J. Am. Chem. Soc. 124, 3407-3417.
11. Frisch, M. J. et al. (1998). GAUSSIAN98, Revision A.7. Gaussian Inc., Pittsburgh, PA, USA.
12. Gylbert, L. & Carlström, D. (1977). Acta Cryst. B33, 2833-2837.
13. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
14. Koritsánszky, T., Richter, T., Macci, P., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. W. & Hansen, N. K. (2003). XD. Freie Universitaẗ, Berlin, Germany.
15. Luger, P. & Bülow, R. (1983). J. Appl. Cryst. 16, 431-432.
16. Malta, C. F. (2001). J. Phys. Chem. A, 105, 11088-11101.
17. Meserschmidt, M., Meyer, M. & Luger, P. (2003). J. Appl. Cryst. 36, 1452-1454.
18. Messerschmidt, M., Scheins, S. & Luger, P. (2005). Acta Cryst. B61, 115-121.
19. Pichon-Pesme, V., Lachekar, H., Souhassou, M. & Lecomte, C. (2000). Acta Cryst. B56, 728-737.
20. Popelier, P. & Bone, R. (1998). Local prgram. UMIST, Manchester, UK.
21. Sheldrick, G. M. (1997). SHELXL. University of Göttingen, Germany.
22. Steiner, G. M. (2002). Ang. Chem. Int. Ed. 41, 48-76.
23. Volkov, A., Gatti, C., Abramov, Y. & Coppens, P. (2000). Acta Cryst. A56, 252-258.