Crystal structure studies of methyl 3-amino-2-cyano-5-(2-fluoro-phenyl)-7-methyl-5H-thiazolo [3,2-a]pyrimidine-6-carboxylate.

The title compound, C16H13FN4O2S, crystallizes in triclinic space group P1 with two molecules in the asymmetric unit. The 2-fluoro phenyl ring at chiral carbon C5 is positioned axially and bisects the pyrimidine ring with a dihedral angle of 83.407 (2)°. The pyrimidine ring adopts a flattened half-chair conformation in each molecule. There is positional disorder in the crystal, which has been overcome crystallographically and the structure is solved unambiguously. The fluorine atom at theortho position of the benzene ring is disordered over two sites in a 0.576 (5):0.424 (5) ratio. In the crystal, the molecular structure is stabilized by intermolecular N—H···N and C—H···O interactions. In addition, weak π···π stacking interactions with a centroid-centroid distance of 3.455 (6) Å is also observed. [ABSTRACT FROM AUTHOR]