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重新测定(3a-顺式)-3a,8b-二羟基-2-甲基-4-氧代-3a,8b-二氢-4H-茚并[1,2-b]呋喃-3-羧酸乙酯一水合物

Redetermination of ethyl (3a-cis)-3a,8b-dihydr-oxy-2-methyl-4-oxo-3a,8b-dihydro-4H-indeno[1,2-b]furan-3-carboxyl-ate monohydrate.

作者信息

Pereira Silva P S, Ghalib Raza Murad, Mehdi Sayed Hasan, Hashim Rokiah, Sulaiman Othman

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Oct 3;65(Pt 11):o2616. doi: 10.1107/S1600536809039403.

Abstract

The crystal structure of the title compound, C(15)H(14)O(6)·H(2)O, has been redetermined from single-crystal X-ray data. The structure was originally determined by Peet et al. [J. Heterocycl. Chem. (1995), 32, 33-41] but the atomic coordinates were not reported or deposited in the Cambridge Structural Database. The ethyl substituent is disordered over two sites with refined occupancies of 0.815 (6) and 0.185 (6). The indeno group is almost planar [maximum deviation 0.0922 (14) Å] and makes an angle of 68.81 (4)° with the furan ring. The fused ring molecules are assembled in pairs by intermolecular O-H⋯O hydrogen bonds. The resulting dimers are also hydrogen bonded to the water molecules, forming double-stranded chains running along the a axis.

摘要

已根据单晶X射线数据重新测定了标题化合物C(15)H(14)O(6)·H(2)O的晶体结构。该结构最初由Peet等人测定[《杂环化学杂志》(1995年),32卷,33 - 41页],但原子坐标未报告或存入剑桥结构数据库。乙基取代基在两个位置上无序排列,精修占有率分别为0.815 (6)和0.185 (6)。茚并基团几乎呈平面状[最大偏差0.0922 (14) Å],与呋喃环成68.81 (4)°角。稠环分子通过分子间O - H⋯O氢键成对组装。生成的二聚体也与水分子形成氢键,形成沿a轴延伸的双链链状结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/47e1/2971414/e8ca0138bcbc/e-65-o2616-fig1.jpg

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