4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis
The molecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C—C—N—O torsion angle = 0.4 (3)°]....
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2017
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| Online Access: | http://eprints.sunway.edu.my/632/ http://eprints.sunway.edu.my/632/1/Acta%20Cryst.%20%282017%29.%20E73%2C%201716.pdf |
| _version_ | 1848801865000550400 |
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| author | Zukerman-Schpector, Julio Dallasta Pedroso, Sofia Sousa Madureira, Lucas Weber Paixão, Márcio Ali, Akbar Tiekink, Edward R. T. * |
| author_facet | Zukerman-Schpector, Julio Dallasta Pedroso, Sofia Sousa Madureira, Lucas Weber Paixão, Márcio Ali, Akbar Tiekink, Edward R. T. * |
| author_sort | Zukerman-Schpector, Julio |
| building | SU Institutional Repository |
| collection | Online Access |
| description | The molecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C—C—N—O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methylene-C—H...O(nitro), methylene-C—H...π(phenyl), phenyl-C—H...π(triazolyl) and nitro-O...π(nitrobenzene) interactions, along with weak π(triazolyl)–π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface. |
| first_indexed | 2025-11-14T21:14:14Z |
| format | Article |
| id | sunway-632 |
| institution | Sunway University |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:14:14Z |
| publishDate | 2017 |
| publisher | International Union of Crystallography |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | sunway-6322020-10-07T09:34:22Z http://eprints.sunway.edu.my/632/ 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis Zukerman-Schpector, Julio Dallasta Pedroso, Sofia Sousa Madureira, Lucas Weber Paixão, Márcio Ali, Akbar Tiekink, Edward R. T. * QD Chemistry The molecule in the title compound, C15H12N4O2, has a twisted L-shape with the dihedral angle between the aromatic rings of the N-bound benzene and C-bound benzyl groups being 70.60 (9)°. The nitro group is co-planar with the benzene ring to which it is connected [C—C—N—O torsion angle = 0.4 (3)°]. The three-dimensional packing is stabilized by a combination of methylene-C—H...O(nitro), methylene-C—H...π(phenyl), phenyl-C—H...π(triazolyl) and nitro-O...π(nitrobenzene) interactions, along with weak π(triazolyl)–π(nitrobenzene) contacts [inter-centroid distance = 3.8386 (10) Å]. The importance of the specified intermolecular contacts has been verified by an analysis of the calculated Hirshfeld surface. International Union of Crystallography 2017 Article PeerReviewed text en cc_by_nc_nd http://eprints.sunway.edu.my/632/1/Acta%20Cryst.%20%282017%29.%20E73%2C%201716.pdf Zukerman-Schpector, Julio and Dallasta Pedroso, Sofia and Sousa Madureira, Lucas and Weber Paixão, Márcio and Ali, Akbar and Tiekink, Edward R. T. * (2017) 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis. Acta Crystallographica Section E Crystallographic Communications, 73 (11). pp. 1716-1720. ISSN 2056-9890 http://dx.doi.org/10.1107/S2056989017014748 doi:10.1107/S2056989017014748 |
| spellingShingle | QD Chemistry Zukerman-Schpector, Julio Dallasta Pedroso, Sofia Sousa Madureira, Lucas Weber Paixão, Márcio Ali, Akbar Tiekink, Edward R. T. * 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title | 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title_full | 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title_fullStr | 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title_full_unstemmed | 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title_short | 4-Benzyl-1-(4-nitrophenyl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis |
| title_sort | 4-benzyl-1-(4-nitrophenyl)-1h-1,2,3-triazole: crystal structure and hirshfeld analysis |
| topic | QD Chemistry |
| url | http://eprints.sunway.edu.my/632/ http://eprints.sunway.edu.my/632/ http://eprints.sunway.edu.my/632/ http://eprints.sunway.edu.my/632/1/Acta%20Cryst.%20%282017%29.%20E73%2C%201716.pdf |