vismodegib, C19H14Cl2N2O3S的晶体结构

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

Powder Diffraction Pub Date : 2022-11-08 DOI:10.1017/S0885715622000446

J. Kaduk, S. Gates-Rector, T. Blanton

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引用次数: 0

摘要

利用同步x射线粉末衍射数据对vismodegib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。Vismodegib在空间群P21/a(#14)中结晶，a = 16.92070(20)， b = 10.20235(4)， c = 12.16161(10) Å， β = 108.6802(3)°，V = 1988.873(9) Å3, Z = 4。晶体结构由平行于bc平面的分子波纹层组成。该结构中只有一个经典的氢键，在酰胺氮原子和吡啶环的N原子之间。这些氢键将分子连接成二聚体，图集R2,2(14) > a > a。粉末图案已提交给ICDD，纳入粉末衍射文件™(PDF®)。

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Crystal structure of vismodegib, C19H14Cl2N2O3S

The crystal structure of vismodegib has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Vismodegib crystallizes in space group P21/a (#14) with a = 16.92070(20), b = 10.20235(4), c = 12.16161(10) Å, β = 108.6802(3)°, V = 1988.873(9) Å3, and Z = 4. The crystal structure consists of corrugated layers of molecules parallel to the bc-plane. There is only one classical hydrogen bond in the structure, between the amide nitrogen atom and the N atom of the pyridine ring. Pairs of these hydrogen bonds link the molecules into dimers, with a graph set R2,2(14) > a > a. 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).