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4,6-双(4-氟苯基)-2-苯基-1H-吲唑-3(2H)-酮

4,6-Bis(4-fluoro-phen-yl)-2-phenyl-1H-indazol-3(2H)-one.

作者信息

Butcher R J, Akkurt M, Samshuddin S, Narayana B, Yathirajan H S

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1346-7. doi: 10.1107/S1600536811016369. Epub 2011 May 7.

DOI:10.1107/S1600536811016369
PMID:21754741
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3120412/
Abstract

In the title compound, C(25)H(16)F(2)N(2)O, the pyrazole ring is almost planar (r.m.s. deviation = 0.028 Å) and makes a dihedral angle of 5.86 (11)° with the indazole benzene ring. The dihedral angle between the pyrazole ring and the unsubstituted phenyl ring is 28.19 (11)°. The dihedral angles between the unsubstituted phenyl and the two fluoro-phenyl groups are 57.69 (10) and 18.01 (10)°. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯F inter-actions, forming infinite chains along the b axis with graph-set motif R(3) (2)(19). The crystal structure is further consolidated by π-π stacking [centroid-centroid distances = 3.5916 (13) and 3.6890 (13) Å] and C-H⋯π inter-actions.

摘要

在标题化合物C₂₅H₁₆F₂N₂O中，吡唑环几乎呈平面状（均方根偏差 = 0.028 Å），与吲唑苯环形成的二面角为5.86 (11)°。吡唑环与未取代苯环之间的二面角为28.19 (11)°。未取代苯环与两个氟苯环之间的二面角分别为57.69 (10)°和18.01 (10)°。在晶体中，分子通过分子间N - H⋯O和C - H⋯F相互作用相连，沿着b轴形成具有R(3) (2)(19)图形集模式的无限链。晶体结构通过π - π堆积[质心 - 质心距离 = 3.5916 (13) 和3.6890 (13) Å]和C - H⋯π相互作用进一步巩固。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3120412/e6988fb0a3e3/e-67-o1346-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3120412/61dd98f85acf/e-67-o1346-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3120412/e6988fb0a3e3/e-67-o1346-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3120412/61dd98f85acf/e-67-o1346-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7fbd/3120412/e6988fb0a3e3/e-67-o1346-fig2.jpg

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