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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...

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Autores principales: Palacios Rodríguez, José Carlos, Mendoza, Angel, Sosa Rivadeneyra, Martha, Bernès, Sylvain
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
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.
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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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