José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès
{"title":"2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate trihydrate","authors":"José Carlos Palacios Rodríguez , Angel Mendoza , Martha Sosa Rivadeneyra , Sylvain Bernès","doi":"10.1107/S2414314625002561","DOIUrl":null,"url":null,"abstract":"<div><div>A layered crystal structure built up from alternating cationic and (anionic + water of crystallization) supramolecular planes parallel to (100) is described for the title hydrated salt.</div></div><div><div>The characterized organic trihydrate title salt, C<sub>17</sub>H<sub>17</sub>N<sub>4</sub><sup>+</sup>·C<sub>7</sub>H<sub>5</sub>O<sub>5</sub><sup>−</sup>·3H<sub>2</sub>O or (H<em>L</em>)<sup>+</sup>(Gal)<sup>−</sup>·3H<sub>2</sub>O, with <em>L</em> = 1,3-bis(1<em>H</em>-benzimidazol-2-yl)propane (C<sub>17</sub>H<sub>16</sub>N<sub>4</sub>) and HGal = 3,4,5-trihydroxybenzoic acid (gallic acid, C<sub>7</sub>H<sub>6</sub>O<sub>5</sub>), crystallizes with two formulas per asymmetric unit. One-half of the cations in the crystal feature a bent shape, with the central propyl chain having a <em>gauche</em> conformation, and the other half is nearly linear, with a <em>trans</em> propyl chain. Both cations form two independent herringbone layers in the crystal, which allow efficient π–π interactions between aromatic rings of the benzimidazole moieties. These layers are parallel to (100), and anions and water molecules of crystallization intercalate between these cationic planes. All potential donor groups for hydrogen bonding (NH and OH groups) actually form hydrogen bonds, ensuring a good cohesion between layers of cations and anions, stacked along [100].<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (304KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 3","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrData","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2414314625000161","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
A layered crystal structure built up from alternating cationic and (anionic + water of crystallization) supramolecular planes parallel to (100) is described for the title hydrated salt.
The characterized organic trihydrate title salt, C17H17N4+·C7H5O5−·3H2O or (HL)+(Gal)−·3H2O, with L = 1,3-bis(1H-benzimidazol-2-yl)propane (C17H16N4) and HGal = 3,4,5-trihydroxybenzoic acid (gallic acid, C7H6O5), crystallizes with two formulas per asymmetric unit. One-half of the cations in the crystal feature a bent shape, with the central propyl chain having a gauche conformation, and the other half is nearly linear, with a trans propyl chain. Both cations form two independent herringbone layers in the crystal, which allow efficient π–π interactions between aromatic rings of the benzimidazole moieties. These layers are parallel to (100), and anions and water molecules of crystallization intercalate between these cationic planes. All potential donor groups for hydrogen bonding (NH and OH groups) actually form hydrogen bonds, ensuring a good cohesion between layers of cations and anions, stacked along [100].
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
