Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data.

IF 1.9 3区化学

Acta Crystallographica Section B-structural Science Pub Date : 2012-04-01 Epub Date: 2012-02-25 DOI:10.1107/S0108768112004284

Csaba Pal Rácz, Gheorghe Borodi, Mihaela Maria Pop, Irina Kacso, Szabolcs Sánta, Maria Tomoaia-Cotisel

引用次数: 17

Abstract

The crystal structure of the inclusion complex of β-cyclodextrin with lipoic acid was determined from laboratory powder diffraction data. Thermogravimetric data was used to estimate the number of water molecules in the crystal structure. Lipoic acid is included in β-cyclodextrin through its primary face with the five-membered ring reaching the center plane of the cyclodextrin cavity and its fatty acid chain adopting a bent conformation. Lipoic acid and β-cyclodextrin form a channel-like packing which is stabilized by guest-host hydrogen bonding and close contacts, host-host intermolecular interactions and hydrogen bonding involving the water molecules.

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β-环糊精-硫辛酸包合物结构的实验室粉末衍射分析。

利用实验室粉末衍射数据测定了β-环糊精-硫辛酸包合物的晶体结构。用热重数据估计了晶体结构中水分子的数量。硫辛酸通过环糊精的主面进入β-环糊精，其五元环到达环糊精腔的中心平面，其脂肪酸链呈弯曲构象。硫辛酸与β-环糊精形成通道状填料，通过主-主氢键和紧密接触、主-主分子间相互作用和水分子氢键的作用稳定填料。

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

Acta Crystallographica Section B-structural Science 化学-晶体学

自引率

5.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.