Structural properties of methoxy derivatives of benzyl bromide, determined from powder X-ray diffraction data

Powder Diffraction

Volumn 20, Issue 4, 2005, Pages 345-352

  Pan, Zhigang ^a   Cheung, Eugene Y ^a   Harris, Kenneth D M ^a   Constable, Edwin C ^b   Housecroft, Catherine E ^b  

^a CARDIFF UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Direct space techniques; Genetic algorithm; Organic materials; Structure solution

Indexed keywords

BUILDING BLOCKES; DENDRITIC MATERIALS; DIRECT-SPACE TECHNIQUES; ORGANIC MATERIALS; POWDER X RAY DIFFRACTION; PRESENCE/ABSENCE; STRUCTURE DETERMINATION; STRUCTURE SOLUTIONS;

GENETIC ALGORITHMS; RIETVELD REFINEMENT; STRUCTURAL PROPERTIES;

X RAY DIFFRACTION;

EID: 29144459583     PISSN: 08857156     EISSN: 19457413     Source Type: Journal    
DOI: 10.1154/1.2135789     Document Type: Review

References (44)

1. Albesa-Jov́, D., Kariuki, B. M., Kitchin, S. J., Grice, L., Cheung, E. Y., and Harris, K. D. M. (2004). " Challenges in direct-space structure determination from powder diffraction data: A molecular material with four independent molecules in the asymmetric unit., " ChemPhysChem 5, 414-418.
2. Altomare, A., Caliandro, R., Camalli, M., Cuocci, C., Giacovazzo, C., Moliterni, A. G. G., Rizzi, R., Spagna, R., and Gonzalez-Platas, J. (2004). " Towards EXPO2005., " Z. Kristallogr. 216, 833-837.
3. Bartholomew, G. P., Bazan, G. C., Bu, X. H., and Lachicotte, R. J. (2000). " Packing modes of distyrylbenzene derivatives., " Chem. Mater. 12, 1422-1430.
4. Boultif, A. and Louër, D. (1991). " Indexing of powder diffraction patterns for low-symmetry lattices by the successive dichotomy method., " J. Appl. Crystallogr. 24, 987-993.
5. Boultif, A. and Louër, D. (2004). " Powder pattern indexing with the dichotomy method., " J. Appl. Crystallogr. 37, 724-731.
6. Chernyshev, V. V. (2001). " Structure determination from powder diffraction., " Russ. Chem. Bull. 50, 2273-2292.
7. Cheung, E. Y., Kitchin, S. J., Harris, K. D. M., Imai, Y., Tajima, N., and Kuroda, R. (2003). " Direct structure determination of a multi-component molecular crystal prepared by a solid state grinding procedure., " J. Am. Chem. Soc. 125, 14658-14659.
8. Favre-Nicolin, V. and Černý, R. (2004). " A better FOX: Using flexible modeling and maximum likelihood to improve direct-space ab initio structure determination from powder diffraction., " Z. Kristallogr. 216, 847-856.
9. Giovannini, J., Ceolin, R., Perrin, M. A., Toscani, S., Louër, D., and Leveiller, F. (2001a). " Polymorphism and hydration of zopiclone: Determination of crystal structures, and thermodynamic studies as a function of temperature and water vapor pressure., " J. Phys. IV 11, 93-97.
10. Giovannini, J., Ter Minassian, L., Ceolin, R., Toscani, S., Perrin, M. A., Louër, D., and Leveiller, F. (2001b). " Tetramorphism of fananserine: p, T diagram and stability hierarchy from crystal structure determinations and thermodynamic studies., " J. Phys. IV 11, 123-126.
11. Guo, F. and Harris, K. D. M. (2005). " Structural understanding of a molecular material that is accessed only by a solid-state desolvation process: The scope of modern powder X-ray diffraction techniques., " J. Am. Chem. Soc. 127, 7314-7315.
12. Habershon, S., Harris, K. D. M., and Johnston, R. L. (2003). " Development of a multi-population parallel genetic algorithm for structure solution from powder diffraction data., " J. Comput. Chem. 24, 1766-1774.
13. Habershon, S., Turner, G. W., Kariuki, B. M., Cheung, E. Y., Hanson, A. J., Tedesco, E., Albesa-Jov́, D., Chao, M.-H., Lanning, O. J., Johnston, R. L., and Harris, K. D. M. (2005). EAGER-A Computer Program for Direct-Space Structure Solution from Powder X-ray Diffraction Data, Cardiff University and University of Birmingham.
14. Harris, K. D. M. and Cheung, E. Y. (2004). " How to determine structures when single crystals cannot be grown: Opportunities for structure determination of molecular materials using powder diffraction data., " Chem. Soc. Rev. 33, 526-538.
15. Harris, K. D. M. and Tremayne, M. (1996). " Crystal structure determination from powder diffraction data., " Chem. Mater. 8, 2554-2570.
16. Harris, K. D. M., Johnston, R. L., and Kariuki, B. M. (1998). " The genetic algorithm: Foundations and applications in structure solution from powder diffraction data., " Acta Crystallogr., Sect. A: Found. Crystallogr. 54, 632-645.
17. Harris, K. D. M., Tremayne, M., and Kariuki, B. M. (2001). " Contemporary advances in the use of powder X-ray diffraction for structure determination., " Angew. Chem., Int. Ed. 40, 1626-1651.
18. Harris, K. D. M., Tremayne, M., Lightfoot, P., and Bruce, P. G. (1994). " Crystal structure determination from powder diffraction data by Monte Carlo methods., " J. Am. Chem. Soc. 116, 3543-3547.
19. Kariuki, B. M., Serrano-González, H., Johnston, R. L., and Harris, K. D. M. (1997). " The application of a genetic algorithm for solving crystal structures from powder diffraction data., " Chem. Phys. Lett. 280, 189-195.
20. Krygowski, T. M., Pindelska, E., Anulewicz-Ostrowska, T., Grabowski, S. J., and Dubis, A. T. (2001). " Angular group-induced bond alternation (AGIBA). Conformation dependence and additivity of the effect: Structural studies of 3,5-dimethoxybenzaldehyde derivatives and related systems., " J. Phys. Org. Chem. 14, 349-354.
21. Langford, J. I. and Louër, D. (1996). " Powder diffraction., " Rep. Prog. Phys. 59, 131-234.
22. Langford, J. I., Louër, D., and Scardi, P. (2000). " Effect of a crystallite size distribution on X-ray diffraction line profiles and whole-powder-pattern fitting., " J. Appl. Crystallogr. 33, 964-974.
23. Larson, A. C., and Von Dreele, R. B. (1987). GSAS, Los Alamos Laboratory Report No. LA-UR-86-748.
24. Le Bail, A., Duroy, H., and Fourquet, J. L. (1988). " Ab initio structure determination of LiSbW O6 by X-ray powder diffraction., " Mater. Res. Bull. 23, 447-452.
25. Lin, Y., Lang, S. A., Lovell, M. F., and Perkinson, N. A. (1979). " New synthesis of 1,2,4-triazoles and 1,2,4-oxadiazoles., " Org. Chem. 44, 4160-4164.
26. Lockhart, J. C., McDonnell, M. B., Clegg, W., and Hill, M. N. S. (1987). " Structure and dynamics of crowns containing the phenyldinaphthylmethane subunit (a three-bladed propeller): Observations of correlated rotation of the propeller blades and certain ether segments., " J. Chem. Soc., Perkin Trans. 1 2, 639-649.
27. Louër, D. (1988). " Some recent developments and applications of powder diffraction., " Chem. Scr. 28, 89-95.
28. Louër, D. (1996). " Powder X-ray diffraction 100 years after Roentgen., " J. Phys. IV 6, 57-69.
29. Louër, D. (1998). " Advances in powder diffraction analysis., " Acta Crystallogr., Sect. A: Found. Crystallogr. 54, 922-933.
30. Louër, D. (2003). " Microstructure and profile of X-ray diffraction lines., " J. Phys. IV 103, 321-337.
31. Louër, D. and Louër, M. (1972). " Trial-and-error method for automatic indexing of powder diagrams., " J. Appl. Crystallogr. 5, 271-275.
32. Lynch, D. E., Smith, G., Byriel, K. A., and Kennard, C. H. L. (1994). " 3,5-Dimethoxybenzoic acid and the second polymorph of the 2:1 adduct of 3,5-dinitrobenzoic acid with ethylenediamine., " Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 50, 1259-1262.
33. McCusker, L. B., Von Dreele, R. B., Cox, D. E., Louër, D., and Scardi, P. (1999). " Rietveld refinement guidelines., " J. Appl. Crystallogr. 32, 36-50.
34. Pan, Z., Cheung, E. Y., Harris, K. D. M., Constable, E. C., and Housecroft, C. E. (2004). " Structural aspects of a dendrimer precursor determined directly from powder diffraction data., " Cryst. Growth Des. 4, 451-455.
35. Pawley, G. S. (1981). " Unit-cell refinement from powder diffraction scans., " J. Appl. Crystallogr. 14, 357-361.
36. Peters, K., Peters, E.-M., von Schnering, H. G., Bringmann, G., and Rolfing, K. (1993). " Crystal structure of (E) -1-(1-bromo-2-naphthyl)-2- (3,5-dimethoxyphenyl)ethane., " Z. Kristallogr. 207, 125-127.
37. Pettit, G. R., Singh, S. B., Schmidt, J. M., Niven, M. L., Hamel, E., and Lin, C. M. (1988). " Isolation, structure, synthesis, and antimitotic properties of combretastatins B-3 and B-4 from combretum caffrum., " J. Nat. Prod. 51, 517-527.
38. Rietveld, H. M. (1969). " A profile refinement method for nuclear and magnetic structures., " J. Appl. Crystallogr. 2, 65-71.
39. Saad, J. M., Soepadamo, E., Fang, X.-P., McLaughlin, J. L., and Fanwick, P. E. (1991). " (-)-Grandisin from cryptocarya crassinervia., " J. Nat. Prod. 54, 1681-1683.
40. Shankland, K., Markvardsen, A. J., and David, W. I. F. (2004). " Powder diffraction based structural studies of pharmaceuticals., " Z. Kristallogr. 216, 857-865.
41. Wallet, J. C., Molins, E., and Miravitlles, C. (1995). " 1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione., " Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 51, 103-104.
42. Yin, Q. and Zhang, W. Q. (2002). " 1-(3,5-Dimethoxyphenyl)-2-{2-[(3, 5-dimethoxyphenyl)hydroxymethyl]-4-methoxyphenyl}ethanol., " Acta Crystallogr., Sect. E: Struct. Rep. Online 58, 1367-1369.
43. Yin, Q., Shi, Y.-M., Liu, H.-M., Li, C.-B., and Zhang, W. Q. (2002). " (E) -3,5, 4′ -Trimethoxystilbene., " Acta Crystallogr., Sect. E: Struct. Rep. Online 58, 1180-1181.
44. Young, R. A., Editor. (1993). The Rietveld Method (International Union of Crystallography, Oxford).