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2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent
The chemical formula of the title compound, 2C(17)H(17)N(4) (+)·2C(7)H(5)O(5) (−)·C(17)H(16)N(4)·2.94C(4)H(8)O(2), was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis(benzimidazol-2-yl)propane (L) and gallic acid (HGal) in ethyl acetate. The molecular structure ca...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10242745/ https://www.ncbi.nlm.nih.gov/pubmed/37288461 http://dx.doi.org/10.1107/S2056989023004279 |
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author | Palacios Rodríguez, José Carlos Mendoza, Angel Sosa Rivadeneyra, Martha Bernès, Sylvain |
author_facet | Palacios Rodríguez, José Carlos Mendoza, Angel Sosa Rivadeneyra, Martha Bernès, Sylvain |
author_sort | Palacios Rodríguez, José Carlos |
collection | PubMed |
description | The chemical formula of the title compound, 2C(17)H(17)N(4) (+)·2C(7)H(5)O(5) (−)·C(17)H(16)N(4)·2.94C(4)H(8)O(2), was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis(benzimidazol-2-yl)propane (L) and gallic acid (HGal) in ethyl acetate. The molecular structure can be described as a salt (HL)(+)(Gal)(−) co-crystallized with a molecule L, with a stoichiometric relation of 2:1. Moreover, large voids in the crystal are filled with ethyl acetate, the amount of which was estimated by using a solvent mask during structure refinement, affording the chemical formula (HL (+)·Gal(−))(2)·L·(C(4)H(8)O(2))(2.94). The arrangement of components in the crystal is driven by O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds rather than by π–π or C—H⋯π interactions. In the crystal, molecules and ions shape the boundary of cylindrical tunnels parallel to [100] via R (rings) and D (discrete) supramolecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent molecules. |
format | Online Article Text |
id | pubmed-10242745 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-102427452023-06-07 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent Palacios Rodríguez, José Carlos Mendoza, Angel Sosa Rivadeneyra, Martha Bernès, Sylvain Acta Crystallogr E Crystallogr Commun Research Communications The chemical formula of the title compound, 2C(17)H(17)N(4) (+)·2C(7)H(5)O(5) (−)·C(17)H(16)N(4)·2.94C(4)H(8)O(2), was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis(benzimidazol-2-yl)propane (L) and gallic acid (HGal) in ethyl acetate. The molecular structure can be described as a salt (HL)(+)(Gal)(−) co-crystallized with a molecule L, with a stoichiometric relation of 2:1. Moreover, large voids in the crystal are filled with ethyl acetate, the amount of which was estimated by using a solvent mask during structure refinement, affording the chemical formula (HL (+)·Gal(−))(2)·L·(C(4)H(8)O(2))(2.94). The arrangement of components in the crystal is driven by O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds rather than by π–π or C—H⋯π interactions. In the crystal, molecules and ions shape the boundary of cylindrical tunnels parallel to [100] via R (rings) and D (discrete) supramolecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent molecules. International Union of Crystallography 2023-05-23 /pmc/articles/PMC10242745/ /pubmed/37288461 http://dx.doi.org/10.1107/S2056989023004279 Text en © Palacios Rodríguez et al. 2023 https://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. |
spellingShingle | Research Communications Palacios Rodríguez, José Carlos Mendoza, Angel Sosa Rivadeneyra, Martha Bernès, Sylvain 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title | 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title_full | 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title_fullStr | 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title_full_unstemmed | 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title_short | 2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
title_sort | 2-[3-(1h-benzimidazol-2-yl)propyl]-1h-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1h-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10242745/ https://www.ncbi.nlm.nih.gov/pubmed/37288461 http://dx.doi.org/10.1107/S2056989023004279 |
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