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N-(1,5-二甲基-3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-基)-2-(4-硝基苯基)乙酰胺

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-(4-nitro-phen-yl)acetamide.

作者信息

Kaur Manpreet, Jasinski Jerry P, Yathirajan H S, Narayana B, Byrappa K

机构信息

Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Department of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USA.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 May 3;70(Pt 6):o636-7. doi: 10.1107/S1600536814009738. eCollection 2014 Jun 1.

Abstract

In the title compound, C19H18N4O4, the nitro-phenyl and phenyl rings are twisted by 67.0 (6) and 37.4 (4)°, respectively, with respect to the pyrazole ring plane [maximum deviation = 0.0042 (16) Å]. The dihedral angle between the mean planes of the phenyl rings is 59.3 (3)°. The amide group, with a C-N-C-C torsion angle of 177.54 (13)°, is twisted away from the plane of the pyrazole ring in an anti-periplanar conformation. In the crystal, N-H⋯O hydrogen bonds involving the carbonyl group on the pyrazole ring and the amide group, together with weak C-H⋯O inter-actions forming R 2 (2)(10) graph-set motifs, link the mol-ecules into chains along [100]. Additional weak C-H⋯O inter-actions involving the nitro-phenyl rings further link the mol-ecules along [001], also forming R 2 (2)(10) graph-set motifs, thereby generating (010) layers.

摘要

在标题化合物C₁₉H₁₈N₄O₄中,硝基苯基和苯基环相对于吡唑环平面分别扭转了67.0 (6)°和37.4 (4)°[最大偏差 = 0.0042 (16) Å]。苯基环平均平面之间的二面角为59.3 (3)°。酰胺基团的C-N-C-C扭转角为177.54 (13)°,以反式-邻位平面构象扭转远离吡唑环平面。在晶体中,涉及吡唑环上羰基和酰胺基团的N-H⋯O氢键,以及形成R₂²(10)图形集 motif的弱C-H⋯O相互作用,将分子沿[100]方向连接成链。涉及硝基苯基环的额外弱C-H⋯O相互作用进一步沿[001]方向连接分子,也形成R₂²(10)图形集 motif,从而生成(010)层。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/011a/4051092/bdf8729b858b/e-70-0o636-fig1.jpg

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