encorafenib c22h27clfn704s的晶体结构

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

Powder Diffraction Pub Date : 2023-04-03 DOI:10.1017/S0885715623000118

J. Kaduk, A. Došen, T. Blanton

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引用次数: 0

摘要

利用同步加速器X射线粉末衍射数据求解和细化了安可非尼的晶体结构C22H27ClFN7O4S，并利用密度泛函理论技术进行了优化。Encorafenib在空间群P21（#4）中结晶，a=16.17355（25），b=9.52334（11），c=17.12368（19）Å，β=89.9928（22）°，V=2637.50（4）Å3，Z=4。晶体结构由堆叠的卤代苯环和垂直于a轴的分子的其他部分的交替层组成。一个分子参与两个强的N–H·N氢键（一个分子内氢键和另一个分子间氢键），而其他分子则不存在。分子间氢键将分子2连接成沿着b轴的螺旋链。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

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Crystal structure of encorafenib, C22H27ClFN7O4S

The crystal structure of encorafenib, C22H27ClFN7O4S, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Encorafenib crystallizes in space group P21 (#4) with a = 16.17355(25), b = 9.52334(11), c = 17.12368(19) Å, β = 89.9928(22)°, V = 2637.50(4) Å3, and Z = 4. The crystal structure consists of alternating layers of stacked halogenated phenyl rings and the other parts of the molecules perpendicular to the a-axis. One molecule participates in two strong N–H⋯N hydrogen bonds (one intra- and the other intermolecular), which are not present for the other molecule. The intermolecular hydrogen bonds link molecule 2 into a spiral chain along the b-axis. 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).