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Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate
The asymmetric unit of the title salt, C(10)H(20)N(3)O(2) (+)·C(24)H(20)B(−), contains two cations and two tetraphenylborate ions. The C—N bond lengths in the central CN(3) unit of the guanidinium ions range between 1.323 (2) and 1.381 (2) Å, indicating partial double-bond character. The central C...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2015
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645042/ https://www.ncbi.nlm.nih.gov/pubmed/26594585 http://dx.doi.org/10.1107/S2056989015020034 |
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author | Tiritiris, Ioannis Kantlehner, Willi |
author_facet | Tiritiris, Ioannis Kantlehner, Willi |
author_sort | Tiritiris, Ioannis |
collection | PubMed |
description | The asymmetric unit of the title salt, C(10)H(20)N(3)O(2) (+)·C(24)H(20)B(−), contains two cations and two tetraphenylborate ions. The C—N bond lengths in the central CN(3) unit of the guanidinium ions range between 1.323 (2) and 1.381 (2) Å, indicating partial double-bond character. The central C atoms are 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 cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8 (1) to 53.6 (1)°. In the crystal, C—H⋯π interactions are present between the guanidinium H atoms and the phenyl rings of the tetraphenylborate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded. |
format | Online Article Text |
id | pubmed-4645042 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46450422015-11-20 Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate Tiritiris, Ioannis Kantlehner, Willi Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit of the title salt, C(10)H(20)N(3)O(2) (+)·C(24)H(20)B(−), contains two cations and two tetraphenylborate ions. The C—N bond lengths in the central CN(3) unit of the guanidinium ions range between 1.323 (2) and 1.381 (2) Å, indicating partial double-bond character. The central C atoms are 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 cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8 (1) to 53.6 (1)°. In the crystal, C—H⋯π interactions are present between the guanidinium H atoms and the phenyl rings of the tetraphenylborate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded. International Union of Crystallography 2015-10-31 /pmc/articles/PMC4645042/ /pubmed/26594585 http://dx.doi.org/10.1107/S2056989015020034 Text en © Tiritiris and Kantlehner 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 Tiritiris, Ioannis Kantlehner, Willi Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title_full | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title_fullStr | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title_full_unstemmed | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title_short | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
title_sort | crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645042/ https://www.ncbi.nlm.nih.gov/pubmed/26594585 http://dx.doi.org/10.1107/S2056989015020034 |
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