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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...

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Autores principales: Wang, Hong-Mei, Deng, Shou-Heng, Zeng, Xiao-Hua, Chen, Ping, Chen, Li-Li
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
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.
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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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