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4,5-双(2,4-二叔丁基苯氧基)邻苯二甲腈

4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile.

作者信息

van Tonder Johannes H, Muller Theunis J, Bezuidenhoudt Barend C B

机构信息

Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 26;67(Pt 3):o705-6. doi: 10.1107/S1600536811006118.

Abstract

In the title compound, C(36)H(44)N(2)O(2), the dihedral angles between the phthalonitrile ring and the two di-tert-butyl-benzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intra-molecular C-H⋯O inter-actions stabilize the molecular structure. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.

摘要

在标题化合物C(36)H(44)N(2)O(2)中,邻苯二甲腈环与两个二叔丁基苯环之间的二面角分别为68.134 (8)°和70.637 (11)°。除了一个氮原子偏离平面0.125 (4) Å外,两个腈基与邻苯二甲腈环几乎共面。其中一个叔丁基在两个取向之间无序,精制占有率分别为0.814 (6)和0.186 (6)。分子内C—H⋯O相互作用稳定了分子结构。晶体堆积通过分子间C—H⋯N相互作用得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5dc0/3051978/88e825af1bb6/e-67-0o705-fig1.jpg

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