Crystal structure of diclazuril, C17H9Cl3N4O2. Issue 4 (December 2022)

• Record Type: Journal Article
• Authors: Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.
• Is Part Of: Powder diffraction. Volume 37:Issue 4(2022)
• Page Start: 230
• Page End: 234
• Publication Date: 2022-12
• Subjects: diclazuril -- Protazil® -- powder diffraction -- Rietveld refinement -- density functional theory; Powder metallurgy -- Periodicals; Materials -- Analysis -- Periodicals; 620.1127
• DOI: 10.1017/S0885715622000410
• Languages: English
• ISSNs: 0885-7156

Abstract

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 P2 1 /a (#14) with a = 27.02080(18), b = 11.42308(8), c = 5.36978(5) Å, β = 91.7912(7)°, V = 1656.629(15) Å 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®).