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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...

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Autores principales: Elizondo, Perla, Bernès, Sylvain, Nájera, Blanca, Góngora, Francisco
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
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.
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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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