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5-羟基-3,6,7,8-四甲氧基黄酮的晶体、分子结构及 Hirshheld 表面分析

Crystal, mol-ecular structure and Hirshheld surface analysis of 5-hy-droxy-3,6,7,8-tetra-meth-oxy-flavone.

作者信息

Aisa Haji Akber, Izotova Lidiya, Karimov Abdurashid, Botirov Erkin, Mamadrahimov Azimjon, Ibragimov Bahtiyar

机构信息

Key Laboratory of Plants Resources and Chemistry of Arid Zone, Xinjiang, Technical Institute of Physics and Chemistry, Chinese Academy of Science, Urumqi 830011, People's Republic of China.

Institute of Bioorganic Chemistry, UzAS, M. Ulugbek Str., 83, 100125,Tashkent, Uzbekistan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2020 Oct 13;76(Pt 11):1748-1751. doi: 10.1107/S2056989020013596. eCollection 2020 Nov 1.

DOI:10.1107/S2056989020013596
PMID:33209346
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7643244/
Abstract

The title compound (systematic name: 5-hydroxy-3,6,7,8-tetramethoxy-2-phenyl-4-chromen-4-one), CHO, is a flavone that was isolated from a butanol extract of the herb . The flavone mol-ecule is almost planar, with a dihedral angle between the planes of the benzo-pyran-4-one group and the attached phenyl ring of 6.4 (4)°. The 5-hy-droxy group forms a strong intra-molecular hydrogen bond with the carbonyl group, resulting in a six-membered hydrogen-bonded ring. The crystal structure has triclinic ( ) symmetry. In the crystal, the mol-ecules are linked by C-H⋯O hydrogen bonds into a two dimensional network parallel to the plane. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (53.9%) and H⋯O/O⋯H (20.9%) inter-actions.

摘要

标题化合物(系统名称:5-羟基-3,6,7,8-四甲氧基-2-苯基-4-色原酮),CHO,是一种黄酮,从该草药的丁醇提取物中分离得到。黄酮分子几乎呈平面状,苯并吡喃-4-酮基团平面与相连苯环平面之间的二面角为6.4(4)°。5-羟基与羰基形成强分子内氢键,形成一个六元氢键环。晶体结构具有三斜( )对称性。在晶体中,分子通过C-H⋯O氢键连接成平行于 平面的二维网络。 Hirshfeld表面分析表明,对晶体堆积最重要的贡献来自H⋯H(53.9%)和H⋯O/O⋯H(20.9%)相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/0d1a02ecacc8/e-76-01748-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/a44bea4982f9/e-76-01748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/baf6bb0879f8/e-76-01748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/27f9674d25e7/e-76-01748-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/0d1a02ecacc8/e-76-01748-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/a44bea4982f9/e-76-01748-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/baf6bb0879f8/e-76-01748-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/27f9674d25e7/e-76-01748-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f610/7643244/0d1a02ecacc8/e-76-01748-fig4.jpg

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