Crystal structure of diclazuril, C17H9Cl3N4O2

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 P2(1)/a (#14) with a= 27.02080(18), b = 11.42308(8), c = 5.36978(5) angstrom, beta= 91.7912(7)degrees, V= 1656.629(15) angstrom(3), and Z= 4. The crystal structure consists of layers of molecules parallel to the acplane. A strong N-H center dot center dot center dot 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 (TM) (PDF (R)). (C) The Author(s), 2022. Published by Cambridge University Press on behalf of International Centre for Diffraction Data.