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8-甲酰基-4-甲基-2-氧代-2H-色烯-7-基 4-甲基苯磺酸盐

8-Formyl-4-methyl-2-oxo-2H-chromen-7-yl 4-methyl-benzenesulfonate.

作者信息

Yuvaraj H, Gayathri D, Kalkhambkar Rajesh G, Kulkarni Geeta M, Bapset Rajendra M

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1513. doi: 10.1107/S1600536811018927. Epub 2011 May 25.

DOI:10.1107/S1600536811018927
PMID:21754878
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120547/
Abstract

In the title compound, C(18)H(14)O(6)S, the coumarin ring system is nearly planar, with a maximum out-of-plane deviation of 0.032 (2) Å. The dihedral angle between the benzene ring and the coumarin ring system is 32.41 (8)°. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, generating C(8), C(10) and C(11) chains and an R(2) (2)(10) ring. The formyl group is disordered over two sets of sites, with occupancies of 0.548 (5) and 0.452 (5).

摘要

在标题化合物C(18)H(14)O(6)S中，香豆素环系近乎平面，最大平面外偏差为0.032 (2) Å。苯环与香豆素环系之间的二面角为32.41 (8)°。晶体堆积通过分子间C-H⋯O相互作用得以稳定，形成C(8)、C(10)和C(11)链以及一个R(2) (2)(10)环。甲酰基在两组位置上无序分布，占有率分别为0.548 (5)和0.452 (5)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76f2/3120547/5a03d722ff31/e-67-o1513-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76f2/3120547/f203bbd0bbf2/e-67-o1513-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76f2/3120547/5a03d722ff31/e-67-o1513-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76f2/3120547/f203bbd0bbf2/e-67-o1513-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/76f2/3120547/5a03d722ff31/e-67-o1513-fig2.jpg

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本文引用的文献

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Structure validation in chemical crystallography.化学晶体学中的结构验证
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Recent advances in coumarins and 1-azacoumarins as versatile biodynamic agents.香豆素和1-氮杂香豆素作为多功能生物动力剂的最新进展。
Curr Med Chem. 2006;13(23):2795-818. doi: 10.2174/092986706778521968.
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Effects of coumarin following perinatal and chronic exposure in Sprague-Dawley rats and CD-1 mice.香豆素在围产期和长期暴露于斯普拉格-道利大鼠和CD-1小鼠后的影响。
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