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1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide

In the title molecular salt, C(14)H(22)N(3) (+)·Br(−), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N—C—N and C—C—C planes is 55.0 (3)°. The C—N bond lengths in the central CN(3) unit are 1.333 (4), 1.338 (3) and 1.341 (4) Å, i...

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Detalles Bibliográficos
Autores principales: Tiritiris, Ioannis, Kantlehner, Willi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414178/
https://www.ncbi.nlm.nih.gov/pubmed/22904785
http://dx.doi.org/10.1107/S1600536812029224
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author Tiritiris, Ioannis
Kantlehner, Willi
author_facet Tiritiris, Ioannis
Kantlehner, Willi
author_sort Tiritiris, Ioannis
collection PubMed
description In the title molecular salt, C(14)H(22)N(3) (+)·Br(−), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N—C—N and C—C—C planes is 55.0 (3)°. The C—N bond lengths in the central CN(3) unit are 1.333 (4), 1.338 (3) and 1.341 (4) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN(3) plane. The distances between the N atom and the terminal methyl C atoms [1.453 (4)–1.461 (4) Å] are all close to a typical single C—N bond length.
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spelling pubmed-34141782012-08-17 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide Tiritiris, Ioannis Kantlehner, Willi Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title molecular salt, C(14)H(22)N(3) (+)·Br(−), the ring incorporating the guanidinium grouping exhibits a half-chair conformation and the dihedral angle between the N—C—N and C—C—C planes is 55.0 (3)°. The C—N bond lengths in the central CN(3) unit are 1.333 (4), 1.338 (3) and 1.341 (4) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN(3) plane. The distances between the N atom and the terminal methyl C atoms [1.453 (4)–1.461 (4) Å] are all close to a typical single C—N bond length. International Union of Crystallography 2012-07-04 /pmc/articles/PMC3414178/ /pubmed/22904785 http://dx.doi.org/10.1107/S1600536812029224 Text en © Tiritiris and Kantlehner 2012 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
Tiritiris, Ioannis
Kantlehner, Willi
1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title_full 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title_fullStr 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title_full_unstemmed 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title_short 1-Benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
title_sort 1-benzyl-2-dimethyl­amino-3-methyl-3,4,5,6-tetra­hydro­pyrimidin-1-ium bromide
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3414178/
https://www.ncbi.nlm.nih.gov/pubmed/22904785
http://dx.doi.org/10.1107/S1600536812029224
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AT kantlehnerwilli 1benzyl2dimethylamino3methyl3456tetrahydropyrimidin1iumbromide