Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate

The title compound, C(12)H(11)N(5)·2H(2)O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide–alkyne cyclo­addition from 2-azido-1-methyl­imidazole and phenyl­ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r...

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Detalles Bibliográficos
Autores principales: Haslinger, Simone, Laus, Gerhard, Wurst, Klaus, Schottenberger, Herwig
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719915/
https://www.ncbi.nlm.nih.gov/pubmed/26870543
http://dx.doi.org/10.1107/S2056989015020721
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author Haslinger, Simone
Laus, Gerhard
Wurst, Klaus
Schottenberger, Herwig
author_facet Haslinger, Simone
Laus, Gerhard
Wurst, Klaus
Schottenberger, Herwig
author_sort Haslinger, Simone
collection PubMed
description The title compound, C(12)H(11)N(5)·2H(2)O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide–alkyne cyclo­addition from 2-azido-1-methyl­imidazole and phenyl­ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol­ecules are connected into [010] chains by O—H⋯O hydrogen bonds, while O—H⋯N hydrogen bonds connect the water mol­ecules to the organic mol­ecules, generating corrugated (100) sheets.
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spelling pubmed-47199152016-02-11 Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate Haslinger, Simone Laus, Gerhard Wurst, Klaus Schottenberger, Herwig Acta Crystallogr E Crystallogr Commun Data Reports The title compound, C(12)H(11)N(5)·2H(2)O, which crystallizes as a dihydrate, was obtained by Cu(I)-catalysed azide–alkyne cyclo­addition from 2-azido-1-methyl­imidazole and phenyl­ethyne. The dihedral angles between the central triazole ring (r.m.s. deviation = 0.004 Å) and the pendant imidazole (r.m.s. deviation = 0.006 Å) and phenyl rings are 12.3 (2) and 2.54 (19)°, respectively. In the crystal, the water mol­ecules are connected into [010] chains by O—H⋯O hydrogen bonds, while O—H⋯N hydrogen bonds connect the water mol­ecules to the organic mol­ecules, generating corrugated (100) sheets. International Union of Crystallography 2015-11-14 /pmc/articles/PMC4719915/ /pubmed/26870543 http://dx.doi.org/10.1107/S2056989015020721 Text en © Haslinger et al. 2015 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 Data Reports
Haslinger, Simone
Laus, Gerhard
Wurst, Klaus
Schottenberger, Herwig
Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title_full Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title_fullStr Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title_full_unstemmed Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title_short Crystal structure of 1-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-1,2,3-triazole dihydrate
title_sort crystal structure of 1-(1-methyl-1h-imidazol-2-yl)-4-phenyl-1h-1,2,3-triazole dihydrate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4719915/
https://www.ncbi.nlm.nih.gov/pubmed/26870543
http://dx.doi.org/10.1107/S2056989015020721
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