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(Z)-4-[1-(4-乙酰基苯胺基)亚乙基]-3-甲基-1-苯基-1H-吡唑-5(4H)-酮的晶体结构

Crystal structure of (Z)-4-[1-(4-acetyl-anilino)ethyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

作者信息

Mahfouz Refaat M, Demircioğlu Zeynep, Abbady Mohamed S, Büyükgüngör Orhan

机构信息

Department of Chemistry, Faculty of Science, Assiut University, Assiut 71516, Egypt.

Department of Physics, Ondokuz Mayıs University, TR-55139 Samsun, Turkey.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):94-6. doi: 10.1107/S2056989014026899.

DOI:10.1107/S2056989014026899
PMID:25705461
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4331847/
Abstract

In the solid state, the title compound, C20H19N3O2, adopts the keto-amine tautomeric form, with the H atom attached to the N atom, which participates in an intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif. The dihedral angles between the pyrazole ring and the phenyl and benzene rings are 3.69 (10) and 46.47 (9)°, respectively. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating C(16) chains propagating in [301]. Weak aromatic π-π stacking inter-actions [centroid-centroid distances = 3.6123 (10) and 3.6665 (10) Å] link the chains into a three-dimensional network.

摘要

在固态中,标题化合物C20H19N3O2采取酮胺互变异构形式,氢原子连接到氮原子上,该氮原子参与形成具有S(6)环模式的分子内N-H⋯O氢键。吡唑环与苯基和苯环之间的二面角分别为3.69 (10)°和46.47 (9)°。在晶体中,分子通过弱C-H⋯O氢键相连,形成在[301]方向传播的C(16)链。弱的芳香π-π堆积相互作用[质心-质心距离 = 3.6123 (10)和3.6665 (10) Å]将这些链连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/d1dbe3617c18/e-71-00094-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/b903a0187b7e/e-71-00094-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/e96888ca89a8/e-71-00094-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/d1dbe3617c18/e-71-00094-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/b903a0187b7e/e-71-00094-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/e96888ca89a8/e-71-00094-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5b/4331847/d1dbe3617c18/e-71-00094-fig3.jpg

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