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5-Fluorouracil and thymine form a crystalline solid solution.

Sarah A Barnett1, Ashley T Hulme, Derek A Tocher

  • 1Christopher Ingold Laboratory, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England.

Acta Crystallographica. Section C, Crystal Structure Communications
|July 11, 2006
PubMed
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This study determined the crystal structure of a 5-fluorouracil-thymine solid solution. Occupational disorder was observed, with both molecules occupying crystallographic sites, influenced by solution ratios.

Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Materials science

Background:

  • 5-fluorouracil (5-FU) is a widely used chemotherapy drug.
  • Thymine is a fundamental DNA nucleobase.
  • Solid solutions of related molecules can exhibit unique structural properties.

Purpose of the Study:

  • To determine the crystal structure of a 5-fluorouracil-thymine solid solution.
  • To investigate the molecular arrangement and potential disorder within the crystal lattice.
  • To understand the relationship between solution composition and crystal structure.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the crystal structure.
  • Analysis of crystallographic data revealed the positions and occupancies of 5-fluorouracil and thymine molecules.

Related Experiment Videos

  • The study involved multiple crystallizations to assess reproducibility.

    • Main Results:

    • The crystal structure exhibits occupational disorder, with both 5-fluorouracil and thymine molecules occupying crystallographically independent sites.
    • The ratio of 5-fluorouracil to thymine in the crystal structure is influenced by, but does not directly mirror, the ratio in the crystallization solution.
    • The structure features interpenetrating hydrogen-bonded nets with four independent hydrogen bonds.

    Conclusions:

    • The crystal structure of 5-fluorouracil-thymine solid solutions can accommodate both molecules in a disordered manner.
    • The crystallization process influences the incorporation of each component into the solid solution.
    • Understanding this solid solution structure provides insights into the crystallization behavior of related pyrimidine derivatives.