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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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Autores principales: Tiritiris, Ioannis, Kantlehner, Willi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
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.
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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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