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Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate

The crystal structure of the title compound, C(16)H(26)N(4)O(6)S(2)·2H(2)O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di­methyl­formamide solution of the compound. The dihydrate crystallizes in the monoclin...

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Autores principales: Udvardy, Antal, De, Sourav, Gál, Tamás Gyula, Papp, Gábor, Czégéni, Csilla Enikő, Joó, Ferenc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7405557/
https://www.ncbi.nlm.nih.gov/pubmed/32844028
http://dx.doi.org/10.1107/S2056989020009779
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author Udvardy, Antal
De, Sourav
Gál, Tamás Gyula
Papp, Gábor
Czégéni, Csilla Enikő
Joó, Ferenc
author_facet Udvardy, Antal
De, Sourav
Gál, Tamás Gyula
Papp, Gábor
Czégéni, Csilla Enikő
Joó, Ferenc
author_sort Udvardy, Antal
collection PubMed
description The crystal structure of the title compound, C(16)H(26)N(4)O(6)S(2)·2H(2)O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di­methyl­formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P2(1)/c, with half of the zwitterionic mol­ecule and one water mol­ecule of crystallization in the asymmetric unit. The remaining part of the mol­ecule is completed by inversion symmetry. In the mol­ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra­molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol­ecules and the water mol­ecules of crystallization, as well as by π–π stacking inter­actions between the imidazole rings of neighbouring mol­ecules and C—H⋯O hydrogen-bonding inter­actions.
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spelling pubmed-74055572020-08-24 Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate Udvardy, Antal De, Sourav Gál, Tamás Gyula Papp, Gábor Czégéni, Csilla Enikő Joó, Ferenc Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of the title compound, C(16)H(26)N(4)O(6)S(2)·2H(2)O, a water-soluble di-N-heterocyclic carbene ligand precursor was determined using a single crystal grown by the slow cooling of a hot N,N-di­methyl­formamide solution of the compound. The dihydrate crystallizes in the monoclinic space group P2(1)/c, with half of the zwitterionic mol­ecule and one water mol­ecule of crystallization in the asymmetric unit. The remaining part of the mol­ecule is completed by inversion symmetry. In the mol­ecule, the imidazole ring planes are parallel with a plane-to-plane distance of 2.741 (2) Å. The supra­molecular network is consolidated by hydrogen bonds of medium strength between the zwitterionic mol­ecules and the water mol­ecules of crystallization, as well as by π–π stacking inter­actions between the imidazole rings of neighbouring mol­ecules and C—H⋯O hydrogen-bonding inter­actions. International Union of Crystallography 2020-07-24 /pmc/articles/PMC7405557/ /pubmed/32844028 http://dx.doi.org/10.1107/S2056989020009779 Text en © Udvardy et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Udvardy, Antal
De, Sourav
Gál, Tamás Gyula
Papp, Gábor
Czégéni, Csilla Enikő
Joó, Ferenc
Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title_full Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title_fullStr Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title_full_unstemmed Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title_short Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
title_sort crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1h-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7405557/
https://www.ncbi.nlm.nih.gov/pubmed/32844028
http://dx.doi.org/10.1107/S2056989020009779
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