Slabber Cathryn A, Grimmer Craig, Akerman Matthew P, Robinson Ross S
Warren Research Laboratory, School of Chemistry, University of KwaZulu-Natal, Private Bag X01, Scottsville, Pietermaritzburg 3209, South Africa.
Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1995. doi: 10.1107/S1600536811026985. Epub 2011 Jul 9.
The title compound, C(16)H(13)BN(2), is one compound in a series of diaza-borinanes featuring substitution at the 1, 2 and 3 positions in the nitro-gen-boron heterocycle. The title compound is slightly distorted from planarity, with a dihedral angle of 9.0 (5)° between the mean planes of the naphthalene system and the benzene ring. The m-carbon atom of the benzene ring exhibits the greatest deviation of 0.164 (2) Å from the 19-atom mean plane defined by all non-H atoms. The two N-B-C-C torsion angles are 6.0 (3) and 5.6 (3)°. In the crystal, mol-ecules are linked by π-π inter-actions into columns, with a distance of 3.92 (3) Å between the naphthalene ring centroids. Adjacent π-stacked columns, co-linear with the b-axis, are linked by C-H⋯π inter-actions.
标题化合物C(16)H(13)BN(2)是一系列二氮杂硼烷中的一种,其在氮硼杂环的1、2和3位具有取代基。标题化合物略微偏离平面性,萘环体系的平均平面与苯环之间的二面角为9.0 (5)°。苯环的间位碳原子与由所有非氢原子定义的19原子平均平面的最大偏差为0.164 (2) Å。两个N-B-C-C扭转角分别为6.0 (3)°和5.6 (3)°。在晶体中,分子通过π-π相互作用连接成列,萘环质心之间的距离为3.92 (3) Å。与b轴共线的相邻π堆积列通过C-H⋯π相互作用相连。