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8,8 - 二乙基 - 1,4,5,8 - 四氢萘 - 1,4,5 - 三酮

8,8-Diethyl-1,4,5,8-tetra-hydro-naphthalene-1,4,5-trione.

作者信息

Vega Andrés, Ramirez-Rodríguez Oney, Martínez-Cifuentes Maximiliano, Ibañez Andrés, Araya-Maturana Ramiro

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Jan 17;65(Pt 2):o345. doi: 10.1107/S1600536809001755.

Abstract

The title mol-ecule, C(14)H(14)O(3), contains two fused six-membered carbon rings with keto groups at positions 1, 4 and 5 and a gem-diethyl group at position 8. The mol-ecule is close to planar (maximum deviation = 0.044 Å), with one ethyl group at each side of the mol-ecular plane, with exception of the keto group at position 1 which is slightly deviated from the plane and disordered over two positions one on each side of it (occupancies 0.80/0.20). The packing of the mol-ecule shows weak bonded chains along a through C-H⋯O contacts and two intramolecular C-H⋯O interactions are also present.

摘要

标题分子C(14)H(14)O(3)包含两个稠合的六元碳环,在位置1、4和5处有酮基,在位置8处有偕二乙基。分子接近平面结构(最大偏差 = 0.044 Å),分子平面的每一侧各有一个乙基,除了位置1处的酮基稍微偏离平面并在其两侧的两个位置上无序分布(占有率0.80/0.20)。分子的堆积沿着a通过C-H⋯O接触显示出弱键合链,并且还存在两个分子内C-H⋯O相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8fd9/2968259/9e4f6d912b82/e-65-0o345-fig1.jpg

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