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X-ray powder diffraction analysis of tegafur

  • F. Needham (a1), J. Faber (a1), T. G. Fawcett (a1) and D. H. Olson (a2)


An experimental X-ray powder diffraction pattern was produced and analyzed for alpha-polymorphic tegafur, also called Ftorafur (an antineoplastic agent). The indexed data matched the powder patterns in the ICDD PDF-4/Organics database calculated from the reported single-crystal X-ray diffraction data in the Cambridge Structural Database. Alpha tegafur has a triclinic crystal system, with reduced cell parameters of a=16.720(6) Å, b=9.021(5) Å, c=5.995(3) Å, α=93.66(4)°, β=93.15(8)°, γ=100.14(4)°. There are four formula units contained in one unit cell. The cell volume and space group were determined to be 886.27 Å3 and P-1, respectively.



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Guo, D., Lu, P., Shen, C., and Wang, F. (1983). “Crystal Structure of N’- (2-tetrahydrofuranyl)-5-Fluorouracil,” Sci. Sin., Ser. B (Engl. Ed.) SSBSEF 26, 10091013.
ICDD (2004–2005). PDF-4/Organics 2006 database. International Centre for Diffraction Data.
ICDD (2005). “Powder Diffraction File,” International Centre for Diffraction Data, edited by McClune, Frank, Newtown Square, PA.
Nakai, Y., Yamamoto, K., Terada, K., Uchida, T., Shimizu, N., and Nichigaki, S. (1982). “The Crystal Structure of Ftorafur,” Chem. Pharm. Bull. (Tokyo) CPBTAL 30, 26292632.
Needham, F. and Faber, J. (2003). “Total Pattern Analysis Using the New Organic Powder Diffraction File: PDF-4/Organics,” Am. Pharm. Rev. 6, 1012.
Yamamoto, K., Uchida, T., Yonemochi, E., Oguchi, T., Terada, K., and Nakai, Y. (1993). “Polymorphism of Tegafur: Physico-chemical Properties of Four Polymorphs,” Chem. Pharm. Bull. (Tokyo) CPBTAL 41, 16321635.
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Powder Diffraction
  • ISSN: 0885-7156
  • EISSN: 1945-7413
  • URL: /core/journals/powder-diffraction
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