Crystal structure of Form 2 of racemic reboxetine mesylate, (C ₁₉ H ₂₄ NO ₃ )(CH ₃ O ₃ S)

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

Powder Diffraction Pub Date : 2025-09-05 DOI:10.1017/s0885715625100973

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

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Abstract

Abstract The crystal structure of a new form of racemic reboxetine mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Reboxetine mesylate crystallizes in space group P2 1 /c (#14) with a = 14.3054(8), b = 18.0341(4), c = 16.7924(11) Å, β = 113.4470(17)°, V = 3,974.47(19) Å 3 , and Z = 8 at 298 K. The crystal structure consists of double columns of anions and cations along the a -axis. Strong N–H···O hydrogen bonds link the cations and anions into zig-zag chains along the a -axis. 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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外消旋甲磺酸雷波西汀（c19h24no3）（ch3o3s）形式2的晶体结构

摘要利用同步加速器x射线粉末衍射数据对一种新型甲磺酸雷波西汀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。甲磺酸瑞波西汀在空间群P2 1 /c（#14）中结晶，a = 14.3054(8), b = 18.0341(4), c = 16.7924（11） Å， β = 113.4470（17）°，V = 3,974.47（19） Å 3, Z = 8。晶体结构由沿a -轴的阴离子和阳离子双柱组成。强的N-H··O氢键将阳离子和阴离子沿a -轴连接成锯齿状链。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®）。

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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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).