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3-(2-氧代-2,3,4,5-四氢呋喃-3-基)-1-苯并呋喃-2-腈

3-(2-Oxo-2,3,4,5-tetra-hydro-furan-3-yl)-1-benzofuran-2-carbonitrile.

作者信息

Okuda Kensuke, Hirota Takashi, Nishina Yuta, Ishida Hiroyuki

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2819. doi: 10.1107/S1600536812036835. Epub 2012 Aug 31.

DOI:10.1107/S1600536812036835
PMID:22969689
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3435843/
Abstract

The asymmetric unit of the title compound, C(13)H(9)NO(3), consists of two crystallographically independent mol-ecules. In each mol-ecule, the tetra-hydro-furan (THF) ring adopts an envelope conformation with one of the methyl-ene C atoms positioned at the flap. The dihedral angles between the mean plane of the THF and the benzofuran ring system are 70.85 (5) and 89.59 (6)°. In the crystal, mol-ecules are stacked in a column along the a-axis direction through C-H⋯O hydrogen bonds, with columns further linked by C-H⋯N and C-H⋯O inter-actions.

摘要

标题化合物C(13)H(9)NO(3)的不对称单元由两个晶体学独立的分子组成。在每个分子中，四氢呋喃（THF）环呈信封构象，其中一个亚甲基C原子位于瓣处。THF的平均平面与苯并呋喃环系统之间的二面角分别为70.85 (5)°和89.59 (6)°。在晶体中，分子通过C-H⋯O氢键沿a轴方向堆积成列，各列通过C-H⋯N和C-H⋯O相互作用进一步相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2521/3435843/3867f237d205/e-68-o2819-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2521/3435843/9488647dae1a/e-68-o2819-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2521/3435843/3867f237d205/e-68-o2819-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2521/3435843/9488647dae1a/e-68-o2819-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2521/3435843/3867f237d205/e-68-o2819-fig2.jpg

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