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(4-甲基-苯基)[3-(5-硝基-2-呋喃基)-1-苯基-1H-吡唑-4-基]甲酮

(4-Methyl-phen-yl)[3-(5-nitro-2-fur-yl)-1-phenyl-1H-pyrazol-4-yl]methanone.

作者信息

Goh Jia Hao, Fun Hoong-Kun, Kalluraya B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Nov 14;65(Pt 12):o3088-9. doi: 10.1107/S1600536809047217.

Abstract

In the title pyrazole compound, C(21)H(15)N(3)O(4), an intra-molecular C-H⋯O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011 (2) and 0.006 (2) Å, respectively] make a dihedral angle of 9.21 (11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5 (2)°. In the crystal structure, inter-molecular C-H⋯O inter-actions form bifurcated hydrogen bonds, generating R(1) (2)(7) ring motifs. These hydrogen bonds link the mol-ecules into infinite chains along the a axis. The crystal structure is further stabilized by weak inter-molecular π-π inter-actions [centroid-centroid distance = 3.4118 (10) Å].

摘要

在标题吡唑化合物C(21)H(15)N(3)O(4)中,分子内C-H⋯O氢键生成一个S(7)环 motif。基本呈平面的呋喃环和吡唑环[最大原子偏差分别为0.011 (2)和0.006 (2) Å]形成的二面角为9.21 (11)°。如二面角4.5 (2)°所示,硝基与相连的呋喃环大致共面。在晶体结构中,分子间C-H⋯O相互作用形成分叉氢键,生成R(1) (2)(7)环motif。这些氢键将分子沿a轴连接成无限链。晶体结构通过弱分子间π-π相互作用[质心-质心距离 = 3.4118 (10) Å]进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7674/2972143/b8f9da277195/e-65-o3088-fig1.jpg

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