巴里西替尼C16H17N7O2S的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2022-05-18 DOI:10.1017/S088571562200015X

Yewon Lee, Yulong Wang, P. Khalifah, P. Stephens, J. Kaduk, S. Gates-Rector, A. Gindhart, T. Blanton

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引用次数: 0

摘要

利用同步加速器X射线粉末衍射数据对巴里西替尼的晶体结构进行了求解和细化，并利用密度泛函技术对其进行了优化。巴里西替尼在空间群I2/a（#15）中结晶，a=11.81128（11），b=7.06724（6），c=42.5293（3）Å，β=91.9280（4）°，V=3548.05（5）Å3，Z=8。晶体结构的特征是平行于ab平面的氢键双层。二聚体形成图集R2,2（8）。分子的砜末端位于层间区域。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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Crystal structure of baricitinib, C16H17N7O2S

The crystal structure of baricitinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Baricitinib crystallizes in space group I2/a (#15) with a = 11.81128(11), b = 7.06724(6), c = 42.5293(3) Å, β = 91.9280(4)°, V = 3548.05(5) Å3, and Z = 8. The crystal structure is characterized by hydrogen-bonded double layers parallel to the ab-planes. The dimers form a graph set R2,2(8). The sulfone ends of the molecules reside in the interlayer regions. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

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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

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).