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) Å, β = 91.7912(7)°, V = 1656.629(15) Å3, 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®).

地克珠利的晶体结构已使用同步加速器 X 射线粉末衍射数据解析和细化，并使用密度泛函理论技术进行了优化。地克珠利在空间群P2 1 /a (#14) 中结晶， a = 27.02080(18)，b = 11.42308(8)，c = 5.36978(5) Å，β = 91.7912(7)°，V = 1656.629(15) Å 3和Z = 4。晶体结构由平行于ac平面的分子层组成。强 N–H⋯O 氢键将分子沿a轴连接成二聚体，图集为R2,2(8). 粉末图案已提交给 ICDD 以包含在 Powder Diffraction File™ (PDF®) 中。