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N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate
The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(−)1.41H(2)O, is the hydrochloride of a tripodal amine, and was structurally characterized because the free base, used as a ligand in podate complexes, is an oily material. In the cation, the secondary amine groups are protonated, and, despite the indu...
Autores principales: | , , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969338/ https://www.ncbi.nlm.nih.gov/pubmed/21582887 http://dx.doi.org/10.1107/S1600536809022399 |
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author | Elizondo, Perla Bernès, Sylvain Nájera, Blanca Góngora, Francisco |
author_facet | Elizondo, Perla Bernès, Sylvain Nájera, Blanca Góngora, Francisco |
author_sort | Elizondo, Perla |
collection | PubMed |
description | The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(−)1.41H(2)O, is the hydrochloride of a tripodal amine, and was structurally characterized because the free base, used as a ligand in podate complexes, is an oily material. In the cation, the secondary amine groups are protonated, and, despite the induced Coulombic repulsions, a claw-like conformation is stabilized, with a cavity approximating C (3) point symmetry. Such a topology, with the lone pair of the tertiary N atom placed inside the cavity, allows the encapsulation of guest species. Indeed, three chloride counter-ions balance the charges, one of which is located inside the cation cavity and is strongly bonded to the NH(2) (+) groups. The asymmetric unit is completed by two water molecules with occupancies 0.793 (11) and 0.621 (9). The crystal structure is formed by a complex network of efficient N—H⋯Cl and O—H⋯Cl hydrogen bonds. One nitro group also forms weak contacts with a water molecule. |
format | Text |
id | pubmed-2969338 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29693382010-12-30 N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate Elizondo, Perla Bernès, Sylvain Nájera, Blanca Góngora, Francisco Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(27)H(36)N(7)O(6) (3+)·3Cl(−)1.41H(2)O, is the hydrochloride of a tripodal amine, and was structurally characterized because the free base, used as a ligand in podate complexes, is an oily material. In the cation, the secondary amine groups are protonated, and, despite the induced Coulombic repulsions, a claw-like conformation is stabilized, with a cavity approximating C (3) point symmetry. Such a topology, with the lone pair of the tertiary N atom placed inside the cavity, allows the encapsulation of guest species. Indeed, three chloride counter-ions balance the charges, one of which is located inside the cation cavity and is strongly bonded to the NH(2) (+) groups. The asymmetric unit is completed by two water molecules with occupancies 0.793 (11) and 0.621 (9). The crystal structure is formed by a complex network of efficient N—H⋯Cl and O—H⋯Cl hydrogen bonds. One nitro group also forms weak contacts with a water molecule. International Union of Crystallography 2009-06-20 /pmc/articles/PMC2969338/ /pubmed/21582887 http://dx.doi.org/10.1107/S1600536809022399 Text en © Elizondo et al. 2009 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 Elizondo, Perla Bernès, Sylvain Nájera, Blanca Góngora, Francisco N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title |
N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title_full |
N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title_fullStr |
N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title_full_unstemmed |
N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title_short |
N,N′,N′′-Tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
title_sort | n,n′,n′′-tris(2-nitrobenzyl)-2,2′,2′′-nitrilotriethanaminium trichloride 1.41-hydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2969338/ https://www.ncbi.nlm.nih.gov/pubmed/21582887 http://dx.doi.org/10.1107/S1600536809022399 |
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