van Tonder Johannes H, Muller Theunis J, Bezuidenhoudt Barend C B
Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa.
Acta Crystallogr Sect E Struct Rep Online. 2011 Feb 26;67(Pt 3):o705-6. doi: 10.1107/S1600536811006118.
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.
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。