根据单晶 X 射线数据重新确定胚芽鞘 II 型。

IUCrData Pub Date : 2024-04-01 DOI:10.1107/S2414314624003468

Florian Meurer , Michael Bodensteiner , Iliyan Kolev , M. Weil (Editor)

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引用次数: 0

摘要

本文介绍了 C15H22O 型胚芽鞘氨醇 II 的提取和纯化过程、结晶和晶体结构（单晶 X 射线数据）的完善。结构结果与之前的粉末 X 射线同步研究[Kaduk 等人 (2022 ▸). Powder Diffr. 37, 98-104]进行了比较，发现在准确性和精确度方面都有显著提高。Hirshfeld 原子细化 (HAR) 以及 Hirshfeld 表面分析深入揭示了胚芽鞘 II 型分子间的相互作用。

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Redetermination of germacrone type II based on single-crystal X-ray data

The crystal structure model of germacrone type II determined from single-crystal X-ray data is compared with that of a previous synchrotron X-ray powder study

The extraction and purification procedures, crystallization and crystal structure refinement (single-crystal X-ray data) of germacrone type II, C₁₅H₂₂O, are presented. The structural results are compared with a previous powder X-ray synchrotron study [Kaduk et al. (2022#). Powder Diffr. 37, 98–104], revealing significant improvements in terms of accuracy and precision. Hirshfeld atom refinement (HAR), as well as Hirshfeld surface analysis, give insight into the intermolecular interactions of germacrone type II.

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IUCrData

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0.30

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