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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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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. |
format | Online Article Text |
id | pubmed-3414178 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT tiritirisioannis 1benzyl2dimethylamino3methyl3456tetrahydropyrimidin1iumbromide AT kantlehnerwilli 1benzyl2dimethylamino3methyl3456tetrahydropyrimidin1iumbromide |