Wu Jun, Xie Min-Hao, Zou Pei, Liu Ya-Ling, He Yong-Jun
Jiangsu Institute of Nuclear Medicine, Wuxi 214063, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2009 Dec 4;66(Pt 1):o10-1. doi: 10.1107/S1600536809051149.
The title compound, C(12)H(12)I(3)NO(4), crystallizes with two mol-ecules in an asymmetric unit. In one of the mol-ecules, the conformation of the O-C-O-C in one ester group is cis and trans in the other. The corresponding conformations for both the ester groups in the other mol-ecule are trans. The I atoms and the benzene rings in the two mol-ecules are approximately coplanar, the I atoms deviating by 0.219 (14), 0.056 (15) and -0.143 (14) Å from the mean plane of the benzene ring in one mol-ecule and 0.189 (14), -0.162 (15) and -0.068 (14) Å in the other. The planes of the ester groups are almost orthogonal to those of the benzene rings in both mol-ecules, forming dihedral angles of 88.1 (4), 72.2 (4), 73.0 (4) and 86.6 (4)°. The mean planes of the benzene rings in the two mol-ecules are inclined at 74.6 (4)° with respect to each other. In the crystal, inter-molecular I⋯O inter-actions [3.138 (7) and 3.144 (7) Å] link the mol-ecules into infinite chains along the a axis. In addition, non-classical C-H⋯O hydrogen bonds are observed.
标题化合物C(12)H(12)I(3)NO(4)在一个不对称单元中含有两个分子。在其中一个分子中，一个酯基中O-C-O-C的构象为顺式，另一个为反式。另一个分子中两个酯基的相应构象均为反式。两个分子中的碘原子和苯环大致共面，一个分子中碘原子相对于苯环平均平面的偏差为0.219 (14)、0.056 (15)和 -0.143 (14) Å，另一个分子中为0.189 (14)、-0.162 (15)和 -0.068 (14) Å。在两个分子中，酯基平面几乎与苯环平面正交，形成的二面角分别为88.1 (4)°、72.2 (4)°、73.0 (4)°和86.6 (4)°。两个分子中苯环的平均平面相互倾斜74.6 (4)°。在晶体中，分子间的I⋯O相互作用[3.138 (7)和3.144 (7) Å]沿着a轴将分子连接成无限链。此外，还观察到了非经典的C-H⋯O氢键。
