Lejon Tore, Gozhina Olga V, Khrustalev Victor N
Department of Chemistry, Faculty of Science and Technology, University of Tromsø, N-9037 Tromsø, Norway.
Acta Crystallogr Sect E Struct Rep Online. 2012 Nov 1;68(Pt 11):o3103. doi: 10.1107/S1600536812041712. Epub 2012 Oct 13.
The mol-ecule of the title compound, C(16)H(21)BO(2), comprises a chiral fused tricyclic system containing five-membered (1,3,2-dioxaborolane), six-membered (cyclo-hexa-ne) and four-membered (cyclo-butane) rings. The 1,3,2-dioxaborolane ring is almost planar (r.m.s. deviation = 0.035 Å), and the syn H and Me substituents at this ring are in an eclipsed conformation. The cyclo-hexane and cyclo-butane rings adopt sofa and butterfly conformations, respectively. The B atom has a trigonal-planar configuration (sum of the bond angles = 360.0°). The phenyl ring is practically coplanar with the 1,3,2-dioxaborolane ring [dihedral angle between the ring planes = 1.96 (8)°]. The absolute structure was determined from the known configuration of (+)-pinanediol which was used in the synthesis. In the crystal, weak C-H⋯π(Ph) inter-actions occur.
标题化合物C(16)H(21)BO(2)的分子包含一个手性稠合三环体系，该体系含有五元环（1,3,2-二氧硼戊环）、六元环（环己烷）和四元环（环丁烷）。1,3,2-二氧硼戊环几乎呈平面状（均方根偏差 = 0.035 Å），该环上的顺式H和Me取代基呈重叠构象。环己烷环和环丁烷环分别采用沙发式和蝶式构象。B原子具有三角平面构型（键角总和 = 360.0°）。苯环与1,3,2-二氧硼戊环几乎共平面[环平面之间的二面角 = 1.96 (8)°]。绝对构型由合成中使用的(+)-蒎烷二醇的已知构型确定。在晶体中，存在弱的C-H⋯π(Ph)相互作用。
