Crystal structure of racemic afoxolaner, C ₂₆ H ₁₇ ClF ₉ N ₃ O ₃

IF 2.5 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2025-11-18 DOI:10.1017/s0885715625101048

James A. Kaduk, Anja Došen, Thomas N. Blanton

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Abstract

Abstract The crystal structure of racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P2 1 /a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å 3 , and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab -plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a - and b -axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD ® ) for inclusion in the Powder Diffraction File ™ (PDF ® ).

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外消旋剂c26h17clf9n3o3的晶体结构

摘要利用同步加速器x射线粉末衍射数据对消旋型阿伏奥利胺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。在298 K时，Afoxolaner在空间群P2 1 /a（#14）中结晶，a = 9.6014(6), b = 14.0100(11), c = 39.477（10） Å， β = 94.389(7)°，V = 5294.7 （17） Å 3, Z = 8。晶体结构由平行于ab平面的分子层组成。这些层的边界富含卤素。在层内，沿a轴和b轴有平行的环堆叠。两个经典的N-H···O氢键将两个独立的分子连接成二聚体。粉末图案已提交给国际衍射数据中心（ICDD®），纳入粉末衍射文件™（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).