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PXRD_1 (a) was determined from data recorded in transmission mode on the high-resolution powder X-ray diffractometer on Station 2.3 at the Synchrotron Radiation Source, Daresbury Laboratory. The powder X-ray diffraction pattern was indexed to give a monoclinic unit cell (a, 7.20 Å, b, 6.82 Å, c, 5.86 Å, β, 92.96°) and the space group was assigned from systematic absences as P21. Structure solution was carried out directly from the powder X-ray diffraction data using the direct-space genetic algorithm (GA) technique (b-d, incorporated in an early version of the program EAGER (e, The structure solution involved a single rigid molecule of eniluracil in the asymmetric unit. The best structure solution obtained in the GA calculation was taken as the starting structural model for Rietveld refinement using the program GSAS (f, final refined unit cell: a, 7.1969(8) Å, b, 6.8189(6) Å, c, 5.8633(7)
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1. Structure solution was carried out directly from the powder X-ray diffraction data using the direct-space genetic algorithm (GA) technique (b-d), incorporated in an early version of the program EAGER (e). The structure solution involved a single rigid molecule of eniluracil in the asymmetric unit. The best structure solution obtained in the GA calculation was taken as the starting structural model for Rietveld refinement using the program GSAS (f) (final refined unit cell: a = 7.1969(8) Å, b = 6.8189(6) Å, c = 5.8633(7) Å, β = 92.957(6)°). It was noted that there is selective broadening of some peaks in the powder X-ray diffraction pattern, which strongly alludes to the existence of stacking disorder of the sheets in the structure (the broadening is particularly prominent for the peak at 20 = 23.9°, which is indexed as (102) and corresponds to the planes of the sheets in the refined structure). No attempt was made to cany out Rietveld refinements for disordered structural models. (a) Psallidas, K.; Kariuki, B. M.; Harris, K. D. M.; Lancaster, R. W. Research Project Report Submitted to Glaxo Wellcome (23 April, 1999).
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1/c, but the atomic coordinates of this structure are not available. Although the unit cell is very similar to that of structure 1, and we can reproduce the published packing diagrams using ak56 or one ordered component of 1, the difference in space group setting implies a different packing of the nonpolar ribbons. Our discussions with the authors show that it is now impossible to determine whether this is a genuine difference. Sacchetti, M.; Varlashkin, P. G.; Long, S. T.; Lancaster, R. W. J. Pharm. Sci. 2001, 90, 1049-1055.
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1/c, but the atomic coordinates of this structure are not available. Although the unit cell is very similar to that of structure 1, and we can reproduce the published packing diagrams using ak56 or one ordered component of 1, the difference in space group setting implies a different packing of the nonpolar ribbons. Our discussions with the authors show that it is now impossible to determine whether this is a genuine difference. Sacchetti, M.; Varlashkin, P. G.; Long, S. T.; Lancaster, R. W. J. Pharm. Sci. 2001, 90, 1049-1055.
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