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(4-甲基苯基)[1-(五氟苯基)-5-(三氟甲基)-1,2,3-三唑-4-基]甲酮的合成、晶体结构及 Hirshfeld 表面分析

Synthesis, crystal structure and Hirshfeld surface analysis of (4-methyl-phen-yl)[1-(penta-fluoro-phen-yl)-5-(tri-fluoro-meth-yl)-1-1,2,3-triazol-4-yl]methanone.

作者信息

Pokhodylo Nazariy T, Slyvka Yurii, Goreshnik Evgeny, Lytvyn Roman

机构信息

Department of Organic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, Ukraine.

Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, Ukraine.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Oct 5;77(Pt 11):1067-1071. doi: 10.1107/S2056989021010070. eCollection 2021 Nov 1.

Abstract

The title compound, CHFNO, was obtained the reaction of 1-azido-2,3,4,5,6-penta-fluoro-benzene with 4,4,4-tri-fluoro-1-(-tol-yl)butane-1,3-dione using tri-ethyl-amine as a base catalyst and solvent. The dihedral angles between the penta-fluoro-phenyl (), triazole () and -tolyl () rings are / = 62.3 (2), / = 43.9 (3) and / = 19.1 (3)°. In the crystal, the mol-ecules are linked by C-H⋯F and C-H⋯O hydrogen bonds as well as by aromatic π-π stacking inter-actions into a three-dimensional network. To further analyse the inter-molecular inter-actions, a Hirshfeld surface analysis was performed.

摘要

标题化合物CHFNO是通过1-叠氮基-2,3,4,5,6-五氟苯与4,4,4-三氟-1-(对甲苯基)丁烷-1,3-二酮反应制得,使用三乙胺作为碱催化剂和溶剂。五氟苯基()、三唑()和对甲苯基()环之间的二面角分别为/ = 62.3 (2)°、/ = 43.9 (3)°和/ = 19.1 (3)°。在晶体中,分子通过C-H⋯F和C-H⋯O氢键以及芳香π-π堆积相互作用连接成三维网络。为了进一步分析分子间相互作用,进行了 Hirshfeld 表面分析。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8def/8587975/8d3214234d4a/e-77-01067-fig1.jpg

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