Zhang Heng-Qiang, Yang Xing, Wu Qiong, Chen Hong-Li
Department of Chemistry, Hebei Normal University for Nationalities, Chengde, 067000, People's Republic of China.
Acta Crystallogr E Crystallogr Commun. 2015 Feb 13;71(Pt 3):o177-8. doi: 10.1107/S2056989015002698. eCollection 2015 Mar 1.
In the title compound, C21H16ClN3O2, the pyrazolone ring and the O=C-C=C-N mean plane [maximum deviation = 0.022 (2) Å] are nearly coplanar, making a dihedral angle 4.56 (8)°, while the phenyl and pyrazole rings subtend a dihedral angle of 19.75 (8)°. The compound is in the enamine-keto form and its structure is stabilized by an intra-molecular N-H⋯O hydrogen bond. In the crystal, mol-ecules are linked via C-H⋯N hydrogen bonds, forming chains along [010]. Between the chains there are π-π inter-actions [inter-centroid distances = 3.3902 (9) and 3.5956 (11) Å], linking the chains to form sheets parallel to (10-1).
在标题化合物C21H16ClN3O2中,吡唑啉酮环与O=C-C=C-N平均平面[最大偏差 = 0.022 (2) Å]近乎共面,二面角为4.56 (8)°,而苯基和吡唑环的二面角为19.75 (8)°。该化合物处于烯胺-酮形式,其结构通过分子内N-H⋯O氢键得以稳定。在晶体中,分子通过C-H⋯N氢键相连,沿[010]方向形成链状结构。链与链之间存在π-π相互作用[质心间距 = 3.3902 (9) 和3.5956 (11) Å],将链连接起来形成平行于(10-1)的片层结构。