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6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one
In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021 (4) Å] and forms dihedral angles of 41.17 (9) and 67.99 (8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions wit...
Autores principales: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009374/ https://www.ncbi.nlm.nih.gov/pubmed/21589155 http://dx.doi.org/10.1107/S160053681004300X |
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author | Wang, Hong-Mei Deng, Shou-Heng Zeng, Xiao-Hua Chen, Ping Chen, Li-Li |
author_facet | Wang, Hong-Mei Deng, Shou-Heng Zeng, Xiao-Hua Chen, Ping Chen, Li-Li |
author_sort | Wang, Hong-Mei |
collection | PubMed |
description | In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021 (4) Å] and forms dihedral angles of 41.17 (9) and 67.99 (8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions with an ccupancy ratio of 0.77:0.23. An intramolecular C—H⋯O hydrogen-bonding interaction stabilizes the molecular conformation. In the crystal, molecules are linked by intermolecular C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional network. In addition, π–π stacking interactions involving the triazole and pyrimidine rings of adjacent molecules are observed, with centroid–centroid distances of 3.545 (1) Å. |
format | Text |
id | pubmed-3009374 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30093742010-12-30 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one Wang, Hong-Mei Deng, Shou-Heng Zeng, Xiao-Hua Chen, Ping Chen, Li-Li Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(21)H(21)N(5)O(2), the triazolopyrimidine ring system is essentially planar [maximum displacement = 0.021 (4) Å] and forms dihedral angles of 41.17 (9) and 67.99 (8)° with the phenyl and benzene rings, respectively. The n-butyl side chains is disordered over two positions with an ccupancy ratio of 0.77:0.23. An intramolecular C—H⋯O hydrogen-bonding interaction stabilizes the molecular conformation. In the crystal, molecules are linked by intermolecular C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional network. In addition, π–π stacking interactions involving the triazole and pyrimidine rings of adjacent molecules are observed, with centroid–centroid distances of 3.545 (1) Å. International Union of Crystallography 2010-10-31 /pmc/articles/PMC3009374/ /pubmed/21589155 http://dx.doi.org/10.1107/S160053681004300X Text en © Wang et al. 2010 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Organic Papers Wang, Hong-Mei Deng, Shou-Heng Zeng, Xiao-Hua Chen, Ping Chen, Li-Li 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title | 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title_full | 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title_fullStr | 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title_full_unstemmed | 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title_short | 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one |
title_sort | 6-butyl-5-(4-methylphenoxy)-3-phenyl-3h-1,2,3-triazolo[4,5-d]pyrimidin-7(6h)-one |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3009374/ https://www.ncbi.nlm.nih.gov/pubmed/21589155 http://dx.doi.org/10.1107/S160053681004300X |
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