Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 7 (July 2006)

organic compounds

gg3013 scheme

Acta Cryst. (2006). C62, o412-o415 [ doi:10.1107/S0108270106019688 ]

5-Fluorouracil and thymine form a crystalline solid solution

S. A. Barnett, A. T. Hulme and D. A. Tocher

Abstract: The crystal structure of a 5-fluorouracil-thymine [5-fluoropyrimidine-2,4(1H,3H)-dione-5-methylpyrimidine-2,4(1H,3H)-dione, C₄H₃FN₂O₂·C₅H₆N₂O₂] solid solution has been determined. Both of the crystallographically independent sites can accommodate either 5-fluorouracil or thymine molecules, leading to occupational disorder [C_5-xH_6-3xF_xN₂O₂·C_5-yH_6-3xF_yN₂O₂, with x = 0.52 and y = 0.7 for determination (I), x = 0.55 and y = 0.69 for (II), and x = 0.67 and y = 0.76 for (III)]. The 5-fluorouracil-thymine ratio in the crystal structure is influenced by the 5-fluorouracil-thymine ratio in the crystallization solution, though it does not exactly mirror it. The crystal structure comprises interpenetrating hydrogen-bonded nets, containing four independent hydrogen bonds.

Formula: Three forms of C₄H₃FN₂O₂·C₅H₆N₂O₂


	Structure factor file (CIF format) (120.9 kbytes) [ doi:10.1107/S0108270106019688/gg3013Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (122.5 kbytes) [ doi:10.1107/S0108270106019688/gg3013IIsup3.hkl ] Contains datablock II

	Structure factor file (CIF format) (118.3 kbytes) [ doi:10.1107/S0108270106019688/gg3013IIIsup4.hkl ] Contains datablock III

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