altrenogest, C21H26O2的粉末x射线衍射

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

Powder Diffraction Pub Date : 2022-09-09 DOI:10.1017/S0885715622000331

J. Kaduk, A. Gindhart, S. Gates-Rector, 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奥孕烯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。Altrenogest在空间群P212121（#19）中结晶，在295K下，a=7.286 916（16），b=10.580 333（19），c=22.266 08（7）Å，V=1716.671（6）Å3，Z=4。113和295K之间的热膨胀是各向异性的。O–H…O氢键将分子沿c轴连接成链。粉末图案已提交给ICDD，以纳入粉末衍射文件™ （PDF®）。

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Powder X-ray diffraction of altrenogest, C21H26O2

The crystal structure of altrenogest has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Altrenogest crystallizes in space group P212121 (#19) with a = 7.286 916(16), b = 10.580 333(19), c = 22.266 08(7) Å, V = 1716.671(6) Å3, and Z = 4 at 295 K. Thermal expansion between 113 and 295 K is anisotropic. An O–H⋯O hydrogen bond links the molecules into chains along the c-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).