The crystal structure of toceranib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Toceranib crystallizes in space group P21/c (#14) with a = 10.6899(6), b = 24.5134(4), c = 7.8747(4) Å, β = 107.7737(13)°, V = 1965.04(3) Å3, and Z = 4. The crystal structure consists of stacks of approximately planar molecules, with N–H⋯O hydrogen bonds between the layers. The commercial reagent sample was a mixture of two or more phases with toceranib being the dominant phase. The difference between the Rietveld-refined and DFT-optimized structures is larger than usual. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

toceranib 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。Toceranib 在空间群P 2 1 / c (#14) 中结晶， a = 10.6899(6)，b = 24.5134(4)，c = 7.8747(4) Å，β = 107.7737(13)°，V = 1965.04(3 ) Å 3 , 和Z= 4. 晶体结构由近似平面的分子堆叠组成，层与层之间具有 N–H⋯O 氢键。商业试剂样品是两相或多相的混合物，托塞尼布是主要相。Rietveld 优化结构和 DFT 优化结构之间的差异比平常大。粉末图案已提交给 ICDD 以包含在 Powder Diffraction File™ (PDF®) 中。