Patil Siddappa, Bugarin Alejandro
Department of Chemistry & Biochemistry, University of Texas at Arlington, PO Box, 19065, Arlington, TX 76019, USA.
Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 20;70(Pt 10):224-7. doi: 10.1107/S1600536814020698. eCollection 2014 Oct 1.
The title compound, C11H12N6O2, a π-conjugated triazene, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. Both mol-ecules have an E conformation about the -N=N- bond and have slightly twisted overall conformations. In mol-ecule A, the imidazole ring is inclined to the benzene ring by 8.12 (4)°, while in mol-ecule B the two rings are inclined to one another by 7.73 (4)°. In the crystal, the independent mol-ecules are linked to each other by C-H⋯O hydrogen bonds, forming -A-A-A- and -B-B-B- chains along [100]. The chains are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming sheets lying parallel to (001). The sheets are linked by further C-H⋯N hydrogen bonds and π-π inter-actions [centroid-centroid distance = 3.5243 (5) Å; involving the imidazole ring of mol-ecule A and the benzene ring of mol-ecule B], forming a three-dimensional framework structure.
标题化合物C11H12N6O2,一种π共轭三氮烯,在不对称单元中结晶出两个独立分子(A和B)。两个分子关于-N=N-键均呈E构象,且整体构象略有扭曲。在分子A中,咪唑环与苯环的夹角为8.12 (4)°,而在分子B中,两个环相互间的夹角为7.73 (4)°。在晶体中,独立分子通过C-H⋯O氢键相互连接,沿[100]方向形成-A-A-A-和-B-B-B-链。这些链通过C-H⋯O和C-H⋯N氢键相连,形成平行于(001)的片层。片层通过进一步的C-H⋯N氢键和π-π相互作用[质心-质心距离 = 3.5243 (5) Å;涉及分子A的咪唑环和分子B的苯环]相连,形成三维骨架结构。