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9-(7-氟-4-氧代-4H-色烯-3-基)-3,3,6,6-四甲基-2,3,4,5,6,7,8,9-八氢-1H-占吨-1,8-二酮

9-(7-Fluoro-4-oxo-4H-chromen-3-yl)-3,3,6,6-tetra-methyl-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthene-1,8-dione.

作者信息

Asad Mohammad, Oo Chuan-Wei, Osman Hasnah, Fun Hoong-Kun, Arshad Suhana

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jan;68(Pt 1):o38. doi: 10.1107/S1600536811051749. Epub 2011 Dec 7.

DOI:10.1107/S1600536811051749
PMID:22259541
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3254399/
Abstract

In the title compound, C(26)H(25)FO(5), the terminal cyclo-hexane rings of the xanthene ring system adopt half-boat conformations. The 4H-chromene ring make a dihedral angle of 87.94 (5)° with the xanthene ring system and its carbonyl O atom lies above the xanthene O atom. In the crystal, mol-ecules are linked into ribbons propagating along the a-axis direction by C-H⋯O hydrogen bonds. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.7367 (12) Å] also occur.

摘要

在标题化合物C(26)H(25)FO(5)中，呫吨环系的末端环己烷环呈半船式构象。4H-色烯环与呫吨环系形成的二面角为87.94 (5)°，其羰基O原子位于呫吨O原子上方。在晶体中，分子通过C-H⋯O氢键连接成沿a轴方向延伸的带状结构。还存在芳香π-π堆积相互作用[质心-质心距离 = 3.7367 (12) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac76/3254399/7ca330beb913/e-68-00o38-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac76/3254399/e5196f55a1d7/e-68-00o38-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac76/3254399/7ca330beb913/e-68-00o38-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac76/3254399/e5196f55a1d7/e-68-00o38-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac76/3254399/7ca330beb913/e-68-00o38-fig2.jpg

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