2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent
The chemical formula of the title compound, 2C H N ·2C H O ·C H N ·2.94C H O , was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane ( ) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H ) (Gal)...
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Veröffentlicht in: | Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2023-05, Vol.79 (Pt 6), p.562 |
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container_title | Acta crystallographica. Section E, Crystallographic communications |
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creator | Palacios Rodríguez, José Carlos Mendoza, Angel Sosa Rivadeneyra, Martha Bernès, Sylvain |
description | The chemical formula of the title compound, 2C
H
N
·2C
H
O
·C
H
N
·2.94C
H
O
, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane (
) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H
)
(Gal)
co-crystallized with a mol-ecule
, 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 (H
·Gal
)
·
·(C
H
O
)
. 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 inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100]
(rings) and
(discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules. |
format | Article |
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H
N
·2C
H
O
·C
H
N
·2.94C
H
O
, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane (
) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H
)
(Gal)
co-crystallized with a mol-ecule
, 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 (H
·Gal
)
·
·(C
H
O
)
. 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 inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100]
(rings) and
(discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules.</description><identifier>ISSN: 2056-9890</identifier><identifier>EISSN: 2056-9890</identifier><identifier>PMID: 37288461</identifier><language>eng</language><publisher>England</publisher><ispartof>Acta crystallographica. Section E, Crystallographic communications, 2023-05, Vol.79 (Pt 6), p.562</ispartof><rights>Palacios Rodríguez et al. 2023.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0002-0760-9084 ; 0000-0001-6805-8311</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37288461$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Palacios Rodríguez, José Carlos</creatorcontrib><creatorcontrib>Mendoza, Angel</creatorcontrib><creatorcontrib>Sosa Rivadeneyra, Martha</creatorcontrib><creatorcontrib>Bernès, Sylvain</creatorcontrib><title>2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent</title><title>Acta crystallographica. Section E, Crystallographic communications</title><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><description>The chemical formula of the title compound, 2C
H
N
·2C
H
O
·C
H
N
·2.94C
H
O
, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane (
) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H
)
(Gal)
co-crystallized with a mol-ecule
, 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 (H
·Gal
)
·
·(C
H
O
)
. 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 inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100]
(rings) and
(discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules.</description><issn>2056-9890</issn><issn>2056-9890</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNqFkMFKw0AURYMotmh_QWbZQp5NZpKYuFSUfoA7kfKSPOnIZCbMTNTJz_orxlKhC8HVfXDuPYt3Es15khdQlVVyenTPooVzb0mSpFkuipyfRzNxw8syK9J59MXhWcAyZRsGd6RH2ckWR6OAQ1Cr3pp-yhfY8_qYC5BDx0ScxTl4K2EXWms-w75k0BOksYBauoO7_tONmoD8LiiGDflpxZZ8na75dZWtblljoLHBeVRKjuil0awm_0GkGTKHysdTahq8RcW6yUvNoIihbn-4Ue-k_WV09orK0eKQF9HV48PT_Qb6oe6o3fZWdmjD9vcj4t_CNzdjbKA</recordid><startdate>20230501</startdate><enddate>20230501</enddate><creator>Palacios Rodríguez, José Carlos</creator><creator>Mendoza, Angel</creator><creator>Sosa Rivadeneyra, Martha</creator><creator>Bernès, Sylvain</creator><scope>NPM</scope><orcidid>https://orcid.org/0000-0002-0760-9084</orcidid><orcidid>https://orcid.org/0000-0001-6805-8311</orcidid></search><sort><creationdate>20230501</creationdate><title>2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent</title><author>Palacios Rodríguez, José Carlos ; Mendoza, Angel ; Sosa Rivadeneyra, Martha ; Bernès, Sylvain</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-pubmed_primary_372884613</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Palacios Rodríguez, José Carlos</creatorcontrib><creatorcontrib>Mendoza, Angel</creatorcontrib><creatorcontrib>Sosa Rivadeneyra, Martha</creatorcontrib><creatorcontrib>Bernès, Sylvain</creatorcontrib><collection>PubMed</collection><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Palacios Rodríguez, José Carlos</au><au>Mendoza, Angel</au><au>Sosa Rivadeneyra, Martha</au><au>Bernès, Sylvain</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent</atitle><jtitle>Acta crystallographica. Section E, Crystallographic communications</jtitle><addtitle>Acta Crystallogr E Crystallogr Commun</addtitle><date>2023-05-01</date><risdate>2023</risdate><volume>79</volume><issue>Pt 6</issue><spage>562</spage><pages>562-</pages><issn>2056-9890</issn><eissn>2056-9890</eissn><abstract>The chemical formula of the title compound, 2C
H
N
·2C
H
O
·C
H
N
·2.94C
H
O
, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis-(benzimidazol-2-yl)propane (
) and gallic acid (HGal) in ethyl acetate. The mol-ecular structure can be described as a salt (H
)
(Gal)
co-crystallized with a mol-ecule
, 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 (H
·Gal
)
·
·(C
H
O
)
. 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 inter-actions. In the crystal, mol-ecules and ions shape the boundary of cylindrical tunnels parallel to [100]
(rings) and
(discrete) supra-molecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent mol-ecules.</abstract><cop>England</cop><pmid>37288461</pmid><orcidid>https://orcid.org/0000-0002-0760-9084</orcidid><orcidid>https://orcid.org/0000-0001-6805-8311</orcidid></addata></record> |
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ispartof | Acta crystallographica. Section E, Crystallographic communications, 2023-05, Vol.79 (Pt 6), p.562 |
issn | 2056-9890 2056-9890 |
language | eng |
recordid | cdi_pubmed_primary_37288461 |
source | DOAJ Directory of Open Access Journals; PubMed Central Open Access; PubMed Central; Free Full-Text Journals in Chemistry |
title | 2-[3-(1 H -Benzimidazol-2-yl)prop-yl]-1 H -benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1 H -benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent |
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