Wang Yifeng, Yao Minjie, Dong Kun, Xu Danqian
Catalytic Hydrogenation Research Center, Zhejiang University of Technology, Hangzhou 310014, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 17;69(Pt 8):o1270. doi: 10.1107/S160053681301920X. eCollection 2013.
The title compound, C16H16BrNO4, has two adjacent chiral C atoms and both have an S configuration. The fused cyclo-hex-2-enone and di-hydro-furan rings both adopt envelope conformations, with the quaternary C atom and the nitro-substituted C atoms as the respective flap. The flap atoms lie 0.607 (3) and -0.253 (2) Å, respectively, from the mean plane of the remaining ring atoms on opposite sides. The dihedral angle between the mean plane of the four coplanar atoms of the di-hydro-furan ring and the phenyl ring is 86.16 (3)°. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions, forming a ladder motif parallel to the b axis.
标题化合物C₁₆H₁₆BrNO₄有两个相邻的手性碳原子，且均为S构型。稠合的环己-2-烯酮环和二氢呋喃环均采用信封式构象，季碳原子和硝基取代的碳原子分别作为各自的瓣。瓣原子分别位于与另一侧其余环原子平均平面相距0.607 (3) Å和 -0.253 (2) Å处。二氢呋喃环的四个共面原子的平均平面与苯环之间的二面角为86.16 (3)°。在晶体中，分子通过弱C-H⋯O相互作用连接，形成平行于b轴的阶梯状结构。
