Crystal structure and vibrational spectra of 2-chloromethyl-5-hydroxy-4H-pyran-4-one and 5-hydroxy-2-methyl-4H-pyran-4-one as potential ligands for Fe(III) complexes

Journal of Molecular Structure

Volumn 919, Issue 1-3, 2009, Pages 255-270

  Hryniewicz, Katarzyna ^a   Stadnicka, Katarzyna ^a   Pattek Janczyk, Agnieszka ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Allomaltol; B3LYP calculations; Chlorokojic acid; Crystal structure; Vibrational spectra

Indexed keywords

ACIDS; DENSITY FUNCTIONAL THEORY; IRON COMPOUNDS; ISOMERS; LIGANDS; MOLECULAR SPECTROSCOPY; OLIGOMERS; PROGRAMMING THEORY; VIBRATIONAL SPECTRA;

ALLOMALTOL; B3LYP CALCULATIONS; BIOLOGICAL ACTIVITIES; CENTROSYMMETRIC DIMERS; CHLOROKOJIC ACID; COMPLEX CONFIGURATIONS; DENSITY-FUNCTIONAL (DF); FE(III); H-BONDS; KOJIC ACID; NORMAL MODES; SPACE GROUP (SG); TITLE COMPOUNDS;

CRYSTAL STRUCTURE;

EID: 58749085029     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.09.021     Document Type: Article

References (28)

1. Dilsiz Aytemir M., Demir Erol D., Hider R.C., and Ozalp M. Turk. J. Chem. 27 (2003) 757
2. Uher M., Szymonska J., Corenova A., and Tomasik P. Monatshefte für Chem. 131 (2000) 301
3. Willsky G.R., Goldfine A.B., Kostyniak P.J., McNeill J.H., Yang L.Q., Khan H.R., and Crans D.C. J. Inorg. Biochem. 85 (2001) 33
4. Kiss T., Kiss E., Garribba E., and Sakurai H. J. Inorg. Biochem. 80 (2000) 65
5. Reffitt D.M., Burden T.J., Seed P.T., Wood J., Thompson R.P.H., and Powell J.J. Ann. Clin. Biochem. 37 (2000) 457
6. Lokaj J., Kozisek J., Koren B., Uher M., and Vrabel V. Acta Cryst. C47 (1991) 193
7. Odoko M., Yamamoto K., Hossen N., and Okabe N. Acta Cryst. C59 (2003) m121
8. Ellis B.L., Duhme A.K., Hider R.C., Hossain M.B., Rizvi S., and van der Helm D. J. Med. Chem. 39 (1996) 3659
9. Burgess J., Fawcett J., Parsons S.A., and Russell D.R. Acta Cryst. C50 (1994) 1911
10. Ahmet M.T., Frampton C.S., and Silver J.J. Chem. Soc. Dalton Trans. (1988) 1159
11. Liu Z.D., Piyamongkol S., Liu D.Y., Khodr H.H., Lu S.L., and Hider R.C. Bioorg. Med. Chem. 9 (2001) 563
12. Nonius, COLLECT, Nonius BV, Delft, The Netherlands, 1997.
13. Z. Otwinowski, W. Minor, Methods in enzymology, vol. 276, in: C.W. Carter Jr., R.M. Sweet (Eds.), Macromolecular Crystallography, Part A, Academic Press, New York, 1997, pp. 307-326.
14. Sheldrick G.M. SHELX97 (1997), University of Göttingen, Germany
15. Altomare A., Cascarano G., Giacovazzo C., Guagliardi A., Burla M.C., Polidori G., and Camalli M. J. Appl. Cryst. 27 (1994) 435
16. Farrugia L.J. J. Appl. Cryst. 30 (1997) 565
17. Bruno I.J., Cole J.C., Edgington P.R., Kessler M.K., Macrae C.F., McCabe P., Pearson J., and Taylor R. Acta Crystallogr. B58 (2002) 389
18. S. Mackay, C.J. Gilmore, C. Edwards, N. Stewart, K. Shankland, maXus, Nonius BV, (2000) Delft, The Netherlands, MacScience, Japan and The University of Glasgow, Scotland.
19. M.J. Firish, G.W. Trucks, H.B. Schleger, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennuci, C. Pomeli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuna, N. Rega, P. Salwador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanom, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, C.M.W. Wong, J.L. Anders, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 03 Revision A.11.4, Gaussian Inc., Pittsburgh, PA, 2003.
20. Michalska D., and Wysokinski R. Chem. Phys. Lett. 403 (2005) 211
21. Fogarasi G., Zhou X., Taylor P.W., and Pulay P. J. Am. Chem. Soc. 114 (1992) 8191
22. Burgess J., Fawcett J., Russell D.R., Hider R.C., Hossain M.B., Stoner C.R., and van der Helm D. Acta Cryst. C52 (1996) 2917
23. Brown S.D., Burgess J., Fawcett J., Parsons S.A., Russell D.R., and Waltham E. Acta Cryst. C51 (1995) 1335
24. Jeffery G.A. Crystallogr. Rev. 9 (2003) 135
25. Zborowski K., Gryboś R., and Proniewicz L.M. J. Mol. Struct. (Theochem) 639 (2003) 87
26. Zborowski K., Korenova A., Uher M., and Proniewicz L.M. J. Mol. Struct. (Theochem) 683 (2004) 15
27. Zborowski K., Grybos R., and Proniewicz L.M. Vib. Spectr. 43 (2007) 344
28. Zaremba K., Lasocha W., Adamski A., Stanek J., and Pattek-Janczyk A. J. Coord. Chem. 60 (2007) 1537