Goh Jia Hao, Fun Hoong-Kun, Kalluraya B, Rai N Satheesh
Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 30;66(Pt 5):o1229-30. doi: 10.1107/S1600536810015199.
In the title pyrazole compound, C(20)H(13)N(3)O(4), an intra-molecular C-H⋯O hydrogen bond generates a seven-membered ring, producing an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum deviations of 0.002 (1) and 0.007 (1) Å, respectively] are coplanar with each other, forming a dihedral angle of 3.06 (10)°. The pyrazole ring forms dihedral angles of 8.51 (9) and 56.81 (9)° with the two benzene rings. The nitro group is coplanar with the attached furan ring, as indicated by the dihedral angle of 2.5 (3)°. In the crystal packing, inter-molecular C-H⋯O hydrogen bonds link adjacent mol-ecules into two-mol-ecule-wide chains along the a axis. The crystal packing is further stabilized by weak inter-molecular C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.4441 (10) Å].
在标题吡唑化合物C(20)H(13)N(3)O(4)中，分子内C-H⋯O氢键形成一个七元环，产生S(7)环 motif。基本平面的呋喃环和吡唑环（最大偏差分别为0.002 (1) 和0.007 (1) Å）相互共面，形成3.06 (10)°的二面角。吡唑环与两个苯环形成的二面角分别为8.51 (9)°和56.81 (9)°。硝基与相连的呋喃环共面，二面角为2.5 (3)°。在晶体堆积中，分子间C-H⋯O氢键沿着a轴将相邻分子连接成两条分子宽的链。晶体堆积通过弱分子间C-H⋯π和π-π相互作用[质心-质心距离 = 3.4441 (10) Å]进一步稳定。
