化学
结晶学
氢键
晶体结构
二面角
分子
分子间力
戒指(化学)
辛烷值
超分子化学
Crystal(编程语言)
轨道能级差
分子轨道
计算化学
有机化学
程序设计语言
计算机科学
作者
El‐Mahdi Ourhzif,El Mostafa Ketatni,Mohamed Akssira,Yves Troin,Mostafà Khouili
标识
DOI:10.1016/j.molstruc.2021.130511
摘要
The structure of this new derivative of Euphorbioside [systematic name: (1S,2R,3R,5R,8R)-8-((R,E)-3-hydroxybut-1-en-1-yl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,3-diol hydrate] was determined by its single-crystal X-ray structure, and to studies with the use of NMR, LC/HRMS and IR spectra. The title compound is built up from two fused five- and six-membered rings, with an additional hydroxybut-1-en-1-yl group and water molecule. The five-membered ring, which has an envelope conformation, makes dihedral angles of 77.46(13)° with the benzene ring. The water molecule forms O—H…O hydrogen bond. In the crystal, intermolecular O—H…O and C—H…O hydrogen bonds lead to the formation of three-dimensional framework. The nature of intermolecular interactions in the supramolecular structure Hirshfeld surface analysis and 2D fingerprint was carried out. The most important contributions for the crystal packing are from H•••H (75.2%) and O•••H/H•••O (24.6%) interactions. Additionally, DFT calculations have been used to analyze the electronic and geometric frontier molecular orbital, Molecular Electrostatic Potential map analyses, Mulliken and Natural bond charges were produced by using the optimized structures.
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