Crystal structure of toceranib, C22H25FN4O2

IF 0.3 4区 材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING
J. Kaduk, S. Gates-Rector, T. Blanton
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引用次数: 0

Abstract

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,C22H25FN4O2的晶体结构
利用同步加速器X射线粉末衍射数据对托卡雷尼的晶体结构进行了求解和细化,并利用密度泛函理论技术对其进行了优化。托塞拉尼在空间群P21/c(#14)中结晶,a=10.6899(6),b=24.5134(4),c=7.8747(4)Å,β=107.77737(13)°,V=1965.04(3)Å3,Z=4。晶体结构由近似平面的分子堆叠组成,层之间有N–H·O氢键。商业试剂样品是两个或多个相的混合物,托卡替尼是主要相。Rietveld精细结构和DFT优化结构之间的差异比通常情况下更大。粉末图案已提交给ICDD,以纳入粉末衍射文件™ (PDF®)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Powder Diffraction
Powder Diffraction 工程技术-材料科学:表征与测试
CiteScore
0.90
自引率
0.00%
发文量
50
审稿时长
>12 weeks
期刊介绍: Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).
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