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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7405557 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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