Crystal structure of ractopamine hydrochloride, C18H24NO3Cl

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

Powder Diffraction Pub Date : 2024-02-29 DOI:10.1017/s0885715624000095

Colin W. Scherry, Nicholas C. Boaz, James A. Kaduk, Anja Dosen, Thomas N. Blanton

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引用次数: 0

Abstract

The crystal structure of ractopamine hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Ractopamine hydrochloride crystallizes in space group Pbca (#61) with a = 38.5871(49), b = 10.7691(3), c = 8.4003(2) Å, V = 3490.75(41) Å3, and Z = 8. The ractopamine cation contains two chiral centers, and the sample consists of a mixture of the S,S/R,R/S,R and R,S forms. Models for the two diastereomers S,S and S,R were refined, and yielded equivalent residuals, but the S,R form is significantly lower in energy. The crystal structure consists of layers of molecules parallel to the bc-plane. In each structure one of the H atoms on the protonated N atom acts as a donor in a strong discrete N–H⋯Cl hydrogen bond. Hydroxyl groups act as donors in O–H⋯Cl and O–H⋯O hydrogen bonds. Both the classical and C–H⋯Cl and C–H⋯O hydrogen bonds differ between the forms, helping to explain the large microstrain observed for the sample. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

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盐酸莱克多巴胺（C18H24NO3Cl）的晶体结构

利用同步辐射 X 射线粉末衍射数据解决和完善了盐酸莱克多巴胺的晶体结构，并利用密度泛函理论技术对其晶体结构进行了优化。莱克多巴胺盐酸盐在空间群 Pbca (#61) 中结晶，a = 38.5871(49)，b = 10.7691(3)，c = 8.4003(2) Å，V = 3490.75(41) Å3，Z = 8。对 S,S 和 S,R 两种非对映异构体的模型进行了改进，得到了相同的残差，但 S,R 形式的能量要低得多。晶体结构由平行于 bc 平面的分子层组成。在每种结构中，质子化 N 原子上的一个 H 原子都是强离散 N-H⋯Cl 氢键的供体。羟基在 O-H⋯Cl 和 O-H⋯O 氢键中充当供体。经典氢键、C-H⋯Cl 氢键和 C-H⋯O 氢键在不同形式之间都存在差异，这有助于解释在样品中观察到的巨大微应变。粉末图样已提交给 ICDD®，以便纳入粉末衍射文件™ (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).