Powder diffraction based structural studies of pharmaceuticals

Zeitschrift fur Kristallographie

Volumn 219, Issue 12, 2004, Pages 857-865

  Shankland, Kenneth ^a   Markvardsen, Anders J ^a   David, William I F ^a  

^a RUTHERFORD APPLETON LABORATORY   (United Kingdom)

Author keywords

Crystal structure analysis; Global optimisation; Pharmaceuticals; Powder diffraction

Indexed keywords

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; MONTE CARLO METHOD; POWDER DIFFRACTION; STRUCTURE ANALYSIS; X RAY POWDER DIFFRACTION;

EID: 11844291328     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.219.12.857.55864     Document Type: Article

References (25)

1. David, W. I. F.; Shankland, K.; McCusker, L.; Baerlocher, Ch. (Eds.): Structure Determination from Powder Diffraction Data: Oxford University Press, 2000.
2. David, W. I. F.; Shankland, K.; Shankland, N.: Routine determination of molecular crystal structures from powder diffraction data. J. Chem. Soc. Chem. Commun. (1998) 931-932.
3. Shankland K.; McBride, L.; Davids, W. I. F.; Shankland, N.; Steele, G.: Molecular, crystallographic and algorithmic factors in structure determination from powder diffraction data by simulated annealing. J. Appl. Cryst. 35 (2002) 443-454.
4. Gilmore, C. J.; Barr, G.; Paisley, J.: High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles. J. Appl. Cryst. 37 (2004) 231-242.
5. Barr, G.; Dong, W.; Gilmore, C. J.: High-throughput powder diffraction. II. Applications of clustering methods and multivariate data analysis. J. Appl. Cryst. 37 (2004) 243-252.
6. Altomare, A.; Caliandro, R.; Giacovazzo, C.; Moliterni, G. G.; Rizzi, R.: Solution of organic crystal structures from powder diffraction by combining simulated annealing and direct methods. J. Appl. Cryst. 36 (2003) 230-238.
7. Nowell, H.; Attfield, J. P.; Cole, J. C.; Cox, P. J.; Shankland, K.; Maginn, S. J.; Motherwell, W. D. S.: Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data. New J. Chem. 26 (2002) 469-472.
8. Nowell, H.; Shan, N.; Attfield, J. P.; Jones, W.; Motherwell, W. D. S.: The structure of cyclohexane-1,3cis, 5cis-tricarboxylic acid, determined from powder X-ray diffraction data. Crystal Engineering 6 (2003) 57-67.
9. Cheung, E. Y.; McCabe, E. E.; Harris, K. D. M.; Johnston, R. L.; Tedesco, E.; Raja, K. M. P.; Balaram, P.: C-H...O hydrogen bond mediated chain reversal in a peptide containing a gamma-amino acid residue, determined directly from powder X-ray diffraction data. Angew. Chemie Int. Ed. 41 (2002) 494-496.
10. Staunton, E.; Christie, A. M.; Andreev, Y. G.; Slawin, A. M. Z.; Bruce P. G.: The structure of poly(ethylene oxide)(8): NaBPh4 from a single crystal oligomer and polycrystalline polymer. Chem Commun (2004) 148-149.
11. Tremayne, M.; Seaton, C. C.; Glidewell, C.: Structures of three substituted arenesulfonamides from X-ray powder diffraction data using the differential evolution technique. Acta Cryst. B58 (2002) 823-834.
12. Huq, A.; Stephens, P. W.: Subtleties in crystal structure solution from powder diffraction data using simulated annealing method. J. Pharm. Sci. 81 (2003) 244-249.
13. Graham, D.; Kennedy, A. R.; McHugh, C. J.; Ewen Smith, W.; David, W. I. F.; Shankland, K.; Shankland, N.: The crystal structures of three primary products from the selective reduction of 2,4,6-trinitrotoluene New J. Chem. 28 (2004) 161-165.
14. Sanchez-Migallon, A.; de la Hoz, A.; Lopez, C.; Claramunt, R. M.; Infantes, L.; Motherwell, W. D. S.; Shankland, K.; Nowell, H.; Alkorta, I.; Elguero, J.: The structure of N-1-hydroxylophine N-3-oxide (=1-hydroxy-2,4,5- triphenyl-1H-imidazole 3-oxide) in the solid. state. Helvetica Chimica Acta 86 (4) (2003) 1026-1039
15. Dinnebier, R.; Lerner, H. W.; Ding, L.; Shankland, K.; David, W. I. F.; Stephens, P. W.; Wagner, M.: One-dimensional spin chains from Cu-II ions and 2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene. Z. Anorganische und Allgemeine Chemie 628 (2002) 310-314.
16. Yatsenko, A. V.; Paseshnichenko, K. A.; Chernyshev, V. V.; Schenk, H.: Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride. Acta Cryst. C58 (2002) o19-o21.
17. Docherty, A.: Crystal structure solution and refinement of pharmaceutical molecules using X-ray powder diffraction. PhD Thesis, University of Strathclyde, 2004.
18. Florence, A. J.; Baumgartner, B.; Weston, C.; Shankland, N.; Kennedy, A. R.; Shankland, K.; David, W. I. F.: Routine indexing of pharmaceutical powder patterns in physical form screens. J. Pharm. Sci. 92 (2003) 1930-1938.
19. Allen, F. H.; Kennard, O.: 3-D search and research using the Cambridge Structural Database. Chem. Des. Autom. News 8 (1993) 30-37.
20. Shankland, K.; David, W. I. F.; Csoka, T.; McBride, L.: Structure solution of ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis. Int. J. Pharm 165 (1998) 117-126.
21. Middleton, D. A.; Peng, X.; Saunders, D.; David, W. I. F.; Shankland, K.; Markvardsen, A. J.: Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data. Chem. Commun. (2002) 1976-1977.
22. Johnson, J. C.; Markvardsen, A. J.; David, W. I. F.; Shankland, K.: A hybrid Monte Carlo method for crystal structure determination from powder diffraction data. Acta. Cryst. A58 (2002) 441-447.
23. Read, R. J.: Model phases: probabilities and bias. Methods Enzymol. 277 (1997) 110-128.
24. Markvardsen, A. J.; David, W. I. F.; Shanland, K.: A maximum-likelihood method for global-optimization-based structure determination from powder diffraction data. Acta. Cryst. A58 (2002) 316-326.
25. Shankland, N.; David, W. I. F.; Shankland, K.; Kennedy, A. R.; Frampton, C. S.; Florence, A. J.: Structural transformations in zopiclone. Chem. Commun. 21 (2001) 2204-2205.