Experimental charge density of l-alanyl-l-prolyl-l-alanine hydrate: Classical multipole and invariom approach, analysis of intra- and intermolecular topological properties

Acta Crystallographica Section B: Structural Science

Volumn 63, Issue 5, 2007, Pages 753-767

  Kalinowski, Roman ^a   Dittrich, Birger ^b   Hübschle, Christian B ^a   Paulmann, Carsten ^c   Luger, Peter ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b UNIVERSITY OF WESTERN AUSTRALIA   (Australia)

^c UNIVERSITY OF HAMBURG   (Germany)

Author keywords

Amino acids; CCD area detection; Charge density; Hydrogen bonding; Invariom transfer; Oligopeptides; Spherical density model; Topological properties

Indexed keywords

AMINO ACIDS; CARRIER CONCENTRATION; CHARGE COUPLED DEVICES; MOLECULAR INTERACTIONS; QUANTUM THEORY; SYNCHROTRON RADIATION;

CCD AREA DETECTION; INVARIOM TRANSFER; OLIGOPEPTIDES; SPHERICAL-DENSITY MODEL; TOPOLOGICAL PROPERTIES;

CHARGE DENSITY;

EID: 34648819994     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768107030388     Document Type: Article

References (52)

1. Abramov, Yu. A. (1997). Acta Cryst. A53, 264-272.
2. Allen, F. H., Kennard, O., Watson, D. G., Brammer, L., Orpen, A. G. & Taylor, R. (1992). International Tables for X-ray Crystallography, Vol. C, ch. 9.5, pp. 685-706. Amsterdam: Kluwer Academic Publishers.
3. Bader, R. F. W. (1990). Atoms in Molecules: A Quantum Theory. No. 22, The International Series of Monographs on Chemistry, 1st ed. Oxford: Clarendon Press.
4. Bondi, A. (1964). J. Phys. Chem. 68, 441-451.
5. Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII, Report ORNL-6895. Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA.
6. Chȩcińska, L., Förster, D., Morgenroth, W. & Luger, P. (2006). Acta Cryst. C62, o454-o457.
7. Chȩcińska, L., Mebs, S., Hübschle, C., Förster, D., Morgenroth, W. & Luger, P. (2006). Org. Biomol. Chem. 4, 3242-3251.
8. Cheeseman, J., Keith, T. A. & Bader, R. W. F. (1992). AIMPAC. Technical Report. McMaster University, Hamilton, Ontario.
9. Clementi, E. & Raimondi, D. L. (1963). J. Chem. Phys. 38, 2686-2689.
10. Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data Tables, 14, 177-478.
11. Dittrich, B., Hübschle, C. B., Luger, P. & Spackman, M. A. (2006). Acta Cryst. D62, 1325-1335.
12. Dittrich, B., Koritsánszky, T. & Luger, P. (2004). Angew. Chem. Int. Ed. 43, 2718-2721.
13. Dittrich, B., Scheins, S., Paulmann, C. & Luger, P. (2003). J. Phys. Chem. A107, 7471-7474.
14. Dominiak, P. M., Volkov, A., Li, X., Messerschmidt, M. & Coppens, P. (2007). J. Chem. Theory Comput. 3, 232-247.
15. Espinosa, E., Alkorta, I., Elguero, J. & Molins, E. (2002). J. Chem. Phys. 117, 5529-5542.
16. Espinosa, E., Lecomte, C. & Molins, E. (1998). Chem. Phys. Lett. 285, 170-173.
17. Espinosa, E., Souhassou, M., Lachekar, H. & Lecomte, C. (1999). Acta Cryst. B55, 563-572.
18. Fawcett, J. K., Camerman, N. & Camerman, A. (1975). Acta Cryst. B31, 658-665.
19. Flaig, R., Koritsánszky, T., Dittrich, B., Wagner, A. & Luger, P. (2002). J. Am. Chem. Soc. 124, 3407-3417.
20. Flensburg, C. & Madsen, D. (2000). Acta Cryst. A56, 24-28.
21. Förster, D., Messerschmidt, M. & Luger, P. (2005). Acta Cryst. C61, o420-o421.
22. Förster, D., Wagner, A., Hübschle, C., Paulmann, C. & Luger, P. (2007). Z. Naturforsch. B, 62, 696-704.
23. Frisch, M. J. et al. (2001). GAUSSIAN98, Revision A.11. Technical Report. Gaussian Inc., Pittsburgh, PA, USA.
24. Gatti, C., May, E., Destro, R. & Cargnoni, F. (2002). J. Phys. Chem. A, 106, 2707-2720.
25. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
26. Housset, D., Benabicha, F., Pichon-Pesme, V., Jelsch, C., Maierhofer, A., David, S., Fontecilla-Camps, J. C. & Lecomte, C. (2000). Acta Cryst. D56, 151-160.
27. Hübschle, C. B., Luger, P. & Dittrich, B. (2007). J. Appl. Cryst. 40, 623-627.
28. Jelsch, C., Pichon-Pesme, V., Lecomte, C. & Aubry, A. (1998). Acta Cryst. D54, 1306-1318.
29. Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H. & Lecomte, C. (2000). Proc. Natl. Acad. Sci. USA, 97, 3171-3176.
30. Kabsch, W. (1993). J. Appl. Cryst. 26, 795-800.
31. Koch, U. & Popelier, P. L. A. (1995). J. Phys. Chem. 99, 9747-9754.
32. Koritsánszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. W. & Hansen, N. K. (2003). XD. Freie Universität, Berlin.
33. Kurki-Suonio, K. (1977). Isr. J. Chem. 16, 115.
34. Lecomte, C., Guillot, B., Muzet, N., Pichon-Pesme, V. & Jelsch, C. (2004). Cell. Mol. Life Sci. 61, 774-782.
35. Mata, I., Espinosa, E., Molins, E., Veintemillas, S., Maniukiewicz, W., Lecomte, C., Cousson, A. & Paulus, W. (2006). Acta Cryst. A62, 365-378.
36. Matta, C. F. & Bader, R. F. W. (2003). Proteins Struct. Funct. Genet. 52, 360-399.
37. Mebs, S., Messerschmidt, M. & Luger, P. (2006). Z. Kristallogr. 221, 656-664.
38. Messerschmidt, M., Scheins, S. & Luger, P. (2005). Acta Cryst. B61, 115-121.
39. Padiyar, G. S. & Seshadri, T. P. (1996). Acta Cryst. C52, 1693-1695.
40. Pichon-Pesme, V., Jelsch, C., Guillot, B. & Lecomte, C. (2004). Acta Cryst. A60, 204-208.
41. Pichon-Pesme, V., Lecomte, C. & Lachekar, H. (1995). J. Phys. Chem. 99, 6242-6250.
42. Rodel, E., Messerschmidt, M., Dittrich, B. & Luger, P. (2006). Org. Biomol. Chem. 4, 475-481.
43. Sheldrick, G. M. (1997a). SHELXL97. University of Göttingen, Germany.
44. Sheldrick, G. M. (1997b). SHELXS97. University of Göttingen, Germany.
45. Spackman, M. A. (1999). Chem. Phys. Lett. 301, 425-429.
46. Spackman, M. A. & Byrom, P. G. (1997). Chem. Phys. Lett. 267, 215-220.
47. Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
48. Volkov, A., Abramov, Y., Coppens, P. & Gatti, C. (2000). Acta Cryst. A56, 332-339.
49. Volkov, A. & Coppens, P. (2001). Acta Cryst A57, 395-405.
50. Volkov, A., Gatti, C., Abramov, Y. & Coppens, P. (2000). Acta Cryst. A56, 252-258.
51. Volkov, A., Li, X., Koritsánzky, T. & Coppens, P. (2004). J. Phys. Chem. A, 108, 4283-4300.
52. Volkov, A., Messerschmidt, M. & Coppens, P. (2007). Acta Cryst. D63, 160-170.