Abstract

The crystal structure of diclazuril has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diclazuril crystallizes in space group P21/a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) ?, β = 91.7912(7)°, V = 1656.629(15) ?3, and Z = 4. The crystal structure consists of layers of molecules parallel to the ac-plane. A strong N–H?O hydrogen bond links the molecules into dimers along the a-axis with a graph set R2,2(8). The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File? (PDF?).