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Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide

In the structures of the 2,6-bis­(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C(11)H(11)N(7), (I) and the iodide triiodide salt, C(13)H(17)N(7) (2+)·I(−)·I(3) (−), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4...

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Autores principales: Guino-o, Marites A., Folstad, Matthew J., Janzen, Daron E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384632/
https://www.ncbi.nlm.nih.gov/pubmed/25878799
http://dx.doi.org/10.1107/S2056989014027881
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author Guino-o, Marites A.
Folstad, Matthew J.
Janzen, Daron E.
author_facet Guino-o, Marites A.
Folstad, Matthew J.
Janzen, Daron E.
author_sort Guino-o, Marites A.
collection PubMed
description In the structures of the 2,6-bis­(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C(11)H(11)N(7), (I) and the iodide triiodide salt, C(13)H(17)N(7) (2+)·I(−)·I(3) (−), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter­molecular inter­actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C—H⋯N hydrogen bonds in (I), or with halide counter-ions through C—H⋯I inter­actions, in (II).
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spelling pubmed-43846322015-04-15 Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide Guino-o, Marites A. Folstad, Matthew J. Janzen, Daron E. Acta Crystallogr E Crystallogr Commun Research Communications In the structures of the 2,6-bis­(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C(11)H(11)N(7), (I) and the iodide triiodide salt, C(13)H(17)N(7) (2+)·I(−)·I(3) (−), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter­molecular inter­actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C—H⋯N hydrogen bonds in (I), or with halide counter-ions through C—H⋯I inter­actions, in (II). International Union of Crystallography 2015-01-03 /pmc/articles/PMC4384632/ /pubmed/25878799 http://dx.doi.org/10.1107/S2056989014027881 Text en © Guino-o 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 (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Guino-o, Marites A.
Folstad, Matthew J.
Janzen, Daron E.
Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title_full Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title_fullStr Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title_full_unstemmed Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title_short Crystal structures of 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide
title_sort crystal structures of 2,6-bis­[(1h-1,2,4-triazol-1-yl)meth­yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl­ene)]bis­(4-methyl-1h-1,2,4-triazol-4-ium) iodide triiodide
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4384632/
https://www.ncbi.nlm.nih.gov/pubmed/25878799
http://dx.doi.org/10.1107/S2056989014027881
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