Hulme, AT; Tocher, DA; (2006) The discovery of new crystal forms of 5-fluorocytosine consistent with the results of computational crystal structure prediction. CRYST GROWTH DES , 6 (2) 481 - 487. 10.1021/cg050398g.
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A computational search for low-energy crystal structures of 5-fluorocytosine was performed in conjunction with a manual crystallization screen to determine whether solid forms other than the known monohydrate structure could be discovered. The predicted low-energy structures were based oil a hydrogen-bonded ribbon. which was observed in two newly determined anhydrous polymorphic crystal structures, a hemipentahydrate, and two solvates, as well as the known monohydrate. An alternative ribbon structure present in some less-stable predicted structures was found in a disordered monohydrate structure. The anhydrous crystal structure prediction was a success, by the criteria of the international crystal structure prediction blind tests. Thus we can rationalize the crystal structure behavior of 5-fluorocytosine as having a strongly preferred two-dimensional ribbon structure, which exhibits versatile methods of packing, leading to polymorphism and a number of closely related solvate structures.
|Title:||The discovery of new crystal forms of 5-fluorocytosine consistent with the results of computational crystal structure prediction|
|Keywords:||SMALL ORGANIC-MOLECULES, GRAPH-SET ANALYSIS, DISTRIBUTED MULTIPOLE, BLIND TEST, POLYMORPHISM, POTENTIALS, DATABASE|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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