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2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate
In the title compound, C(16)H(28)N(4)O(8)·2H(2)O, the 12-membered macrocycle has twofold crystallographic symmetry and the asymmetric unit comprises one half-molecule. The four carboxyl/carboxylate groups reside on the same side of the macrocycle. The molecule is a double zwitterion with two of...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3052104/ https://www.ncbi.nlm.nih.gov/pubmed/21522397 http://dx.doi.org/10.1107/S1600536811004843 |
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author | Szalay, Paul S. Zeller, Matthias Hunter, Allen D. |
author_facet | Szalay, Paul S. Zeller, Matthias Hunter, Allen D. |
author_sort | Szalay, Paul S. |
collection | PubMed |
description | In the title compound, C(16)H(28)N(4)O(8)·2H(2)O, the 12-membered macrocycle has twofold crystallographic symmetry and the asymmetric unit comprises one half-molecule. The four carboxyl/carboxylate groups reside on the same side of the macrocycle. The molecule is a double zwitterion with two of the carboxylic acid H atoms transferred to the two N atoms on the opposite sides of the macrocycle, resulting in both N atoms having positive charges and leaving the two resulting carboxylate groups with negative charges. The two remaining carboxylic acid groups and the carboxylate groups form O—H⋯O hydrogen bonds with the crystal water molecules. The H atoms bound to the N atoms within the macrocyle are engaged in two equivalent hydrogen bonds with the adjacent N atoms. |
format | Text |
id | pubmed-3052104 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-30521042011-04-26 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate Szalay, Paul S. Zeller, Matthias Hunter, Allen D. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(16)H(28)N(4)O(8)·2H(2)O, the 12-membered macrocycle has twofold crystallographic symmetry and the asymmetric unit comprises one half-molecule. The four carboxyl/carboxylate groups reside on the same side of the macrocycle. The molecule is a double zwitterion with two of the carboxylic acid H atoms transferred to the two N atoms on the opposite sides of the macrocycle, resulting in both N atoms having positive charges and leaving the two resulting carboxylate groups with negative charges. The two remaining carboxylic acid groups and the carboxylate groups form O—H⋯O hydrogen bonds with the crystal water molecules. The H atoms bound to the N atoms within the macrocyle are engaged in two equivalent hydrogen bonds with the adjacent N atoms. International Union of Crystallography 2011-02-16 /pmc/articles/PMC3052104/ /pubmed/21522397 http://dx.doi.org/10.1107/S1600536811004843 Text en © Szalay et al. 2011 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 Szalay, Paul S. Zeller, Matthias Hunter, Allen D. 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title | 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title_full | 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title_fullStr | 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title_full_unstemmed | 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title_short | 2,2′-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
title_sort | 2,2′-[4,10-bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3052104/ https://www.ncbi.nlm.nih.gov/pubmed/21522397 http://dx.doi.org/10.1107/S1600536811004843 |
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