Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone

The title compound, C17H7F8N3O, was obtained via the reaction of 1-azido-2,3,4,5,6-pentafluorobenzene with 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione using triethylamine as a base catalyst and solvent. The dihedral angles between the pentafluorophenyl (A), triazole (B) and p-tolyl (C) rings are A/B...

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Autores principales:	Nazariy T. Pokhodylo, Yurii Slyvka, Evgeny Goreshnik, Roman Lytvyn
Formato:	article
Lenguaje:	EN
Publicado:	International Union of Crystallography 2021
Materias:	crystal structure 1,2,3-triazole hirshfeld surface analysis Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/8a824ae19c9848019dca534a87841c5a
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spelling	oai:doaj.org-article:8a824ae19c9848019dca534a87841c5a2021-11-12T11:16:09ZSynthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone2056-989010.1107/S2056989021010070https://doaj.org/article/8a824ae19c9848019dca534a87841c5a2021-11-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2056989021010070https://doaj.org/toc/2056-9890The title compound, C17H7F8N3O, was obtained via the reaction of 1-azido-2,3,4,5,6-pentafluorobenzene with 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione using triethylamine as a base catalyst and solvent. The dihedral angles between the pentafluorophenyl (A), triazole (B) and p-tolyl (C) rings are A/B = 62.3 (2), B/C = 43.9 (3) and A/C = 19.1 (3)°. In the crystal, the molecules are linked by C—H...F and C—H...O hydrogen bonds as well as by aromatic π–π stacking interactions into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis was performed.Nazariy T. PokhodyloYurii SlyvkaEvgeny GoreshnikRoman LytvynInternational Union of Crystallographyarticlecrystal structure1,2,3-triazolehirshfeld surface analysisChemistryQD1-999ENActa Crystallographica Section E: Crystallographic Communications, Vol 77, Iss 11, Pp 1067-1071 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	crystal structure 1,2,3-triazole hirshfeld surface analysis Chemistry QD1-999
spellingShingle	crystal structure 1,2,3-triazole hirshfeld surface analysis Chemistry QD1-999 Nazariy T. Pokhodylo Yurii Slyvka Evgeny Goreshnik Roman Lytvyn Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
description	The title compound, C17H7F8N3O, was obtained via the reaction of 1-azido-2,3,4,5,6-pentafluorobenzene with 4,4,4-trifluoro-1-(p-tolyl)butane-1,3-dione using triethylamine as a base catalyst and solvent. The dihedral angles between the pentafluorophenyl (A), triazole (B) and p-tolyl (C) rings are A/B = 62.3 (2), B/C = 43.9 (3) and A/C = 19.1 (3)°. In the crystal, the molecules are linked by C—H...F and C—H...O hydrogen bonds as well as by aromatic π–π stacking interactions into a three-dimensional network. To further analyse the intermolecular interactions, a Hirshfeld surface analysis was performed.
format	article
author	Nazariy T. Pokhodylo Yurii Slyvka Evgeny Goreshnik Roman Lytvyn
author_facet	Nazariy T. Pokhodylo Yurii Slyvka Evgeny Goreshnik Roman Lytvyn
author_sort	Nazariy T. Pokhodylo
title	Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
title_short	Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
title_full	Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
title_fullStr	Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
title_full_unstemmed	Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
title_sort	synthesis, crystal structure and hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1h-1,2,3-triazol-4-yl]methanone
publisher	International Union of Crystallography
publishDate	2021
url	https://doaj.org/article/8a824ae19c9848019dca534a87841c5a
work_keys_str_mv	AT nazariytpokhodylo synthesiscrystalstructureandhirshfeldsurfaceanalysisof4methylphenyl1pentafluorophenyl5trifluoromethyl1h123triazol4ylmethanone AT yuriislyvka synthesiscrystalstructureandhirshfeldsurfaceanalysisof4methylphenyl1pentafluorophenyl5trifluoromethyl1h123triazol4ylmethanone AT evgenygoreshnik synthesiscrystalstructureandhirshfeldsurfaceanalysisof4methylphenyl1pentafluorophenyl5trifluoromethyl1h123triazol4ylmethanone AT romanlytvyn synthesiscrystalstructureandhirshfeldsurfaceanalysisof4methylphenyl1pentafluorophenyl5trifluoromethyl1h123triazol4ylmethanone
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Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone

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