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（2-叔丁基-3-苯基-2,3-二氢异恶唑-4,5-二基）双（苯甲酮）

(2-tert-Butyl-3-phenyl-2,3-di-hydro-isoxazole-4,5-di-yl)bis-(phenyl-methanone).

作者信息

Sandhya R, Sithambaresan M, Prathapan S, Kurup M R Prathapachandra

机构信息

Department of Applied Chemistry, Cochin University of Science and Technology, Kochi 682 022, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 20;69(Pt 8):o1284-5. doi: 10.1107/S1600536813019508. eCollection 2013.

DOI:10.1107/S1600536813019508
PMID:24109366
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3793779/
Abstract

The phenyl and tert-butyl groups of the title compound, C27H25NO3, exhibit a trans configuration in agreement with the stereochemistry of the Z phenyl-N-tert-butyl-nitrone starting material. The attached carbonyl groups are not coplanar with the neighboring di-hydro-isoxazole ring and the phenyl rings they are bonded to, with torsion angles of 59.26 (8), 17.53 (11), 16.52 (12) and 52.86 (7)°. The dihedral angle between the di-hydro-isoxazole ring and the directly attached phenyl group is 86.86 (8)°. There are two nonclassical inter-molecular C-H⋯O hydrogen-bonding inter-actions that operate together with an inter-molecular C-H⋯π inter-action to form a supramolecular architecture in the crystal system.

摘要

标题化合物C27H25NO3的苯基和叔丁基呈现反式构型，这与Z-苯基-N-叔丁基硝酮起始原料的立体化学一致。连接的羰基与相邻的二氢异恶唑环以及它们所连接的苯环不共面，扭转角分别为59.26 (8)°、17.53 (11)°、16.52 (12)°和52.86 (7)°。二氢异恶唑环与直接相连的苯基之间的二面角为86.86 (8)°。存在两种非经典的分子间C-H⋯O氢键相互作用，它们与分子间C-H⋯π相互作用共同作用，在晶体系统中形成超分子结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/446a5686d4f5/e-69-o1284-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/04661995a0af/e-69-o1284-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/2a6414310cbc/e-69-o1284-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/540b7a9ac877/e-69-o1284-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/446a5686d4f5/e-69-o1284-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/04661995a0af/e-69-o1284-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/2a6414310cbc/e-69-o1284-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/540b7a9ac877/e-69-o1284-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4373/3793779/446a5686d4f5/e-69-o1284-fig4.jpg

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