氧苯达唑C12H15N3O3的晶体结构

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

Powder Diffraction Pub Date : 2023-01-09 DOI:10.1017/S0885715622000495

J. Kaduk, 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氧苯达唑的晶体结构进行了解析和细化，并利用密度泛函理论技术对其进行了优化。氧苯并唑在C2/c(#15)空间群中结晶，a = 23.18673(22)， b = 5.35136(5)， c = 19.88932(13) Å， β = 97.0876(9)°，V = 2449.018(17) Å3, Z = 8。该结构由平行于bc平面的平面分子的氢键层组成。强N - h⋯N氢键将分子连接成二聚体，图集R2,2(8)。N-H⋯O氢键进一步将这些二聚体连接成平行于bc平面的层。粉末图案已提交给ICDD，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 oxibendazole, C12H15N3O3

The crystal structure of oxibendazole has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Oxibendazole crystallizes in space group C2/c (#15) with a = 23.18673(22), b = 5.35136(5), c = 19.88932(13) Å, β = 97.0876(9)°, V = 2449.018(17) Å3, and Z = 8. The structure consists of hydrogen-bonded layers of planar molecules parallel to the bc-plane. Strong N–H⋯N hydrogen bonds link the molecules into dimers, with a graph set R2,2(8). N–H⋯O hydrogen bonds further link these dimers into layers parallel to the bc-plane. 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).