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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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2021-11-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989021010070 |
| _version_ | 1798030738238472192 |
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| 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 |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-11T19:45:03Z |
| format | Article |
| id | doaj.art-8a824ae19c9848019dca534a87841c5a |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-11T19:45:03Z |
| publishDate | 2021-11-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-8a824ae19c9848019dca534a87841c5a2022-12-22T04:06:31ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902021-11-0177111067107110.1107/S2056989021010070hb7985Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanoneNazariy T. Pokhodylo0Yurii Slyvka1Evgeny Goreshnik2Roman Lytvyn3Department of Organic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, UkraineDepartment of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, UkraineDepartment of Inorganic Chemistry and Technology, Jozef Stefan Institute, Jamova 39, SI-1000 Ljubljana, SloveniaDepartment of Organic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya, 6, Lviv, 79005, UkraineThe 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.http://scripts.iucr.org/cgi-bin/paper?S2056989021010070crystal structure1,2,3-triazolehirshfeld surface analysis |
| spellingShingle | 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 Acta Crystallographica Section E: Crystallographic Communications crystal structure 1,2,3-triazole hirshfeld surface analysis |
| title | 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_short | 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 |
| topic | crystal structure 1,2,3-triazole hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989021010070 |
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