Acta Cryst. (2006). C62, o412-o415 [ doi:10.1107/S0108270106019688 ]
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 [C5-xH6-3xFxN2O2·C5-yH6-3xFyN2O2, 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)
Structure factor file (CIF format) (122.5 kbytes)
Structure factor file (CIF format) (118.3 kbytes)
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