Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-Z′ packing polymorphism and cocrystallization with calix[4]tube
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2019
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We report here for the first time a cocrystal of the so-called neutral calix[4]tube, which is two tail-to-tail-arranged and partially deprotonated tetrakis(carboxymethoxy)calix[4]arenes, including three sodium ions, with 2-(thiophen-2-yl)-1,3-benzothiazole, namely trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene–2-(thiophen-2-yl)-1,3-benzothiazole–dimethyl sulfoxide–water (1/1/2/2), 3Na+·C36H30O122−·C36H31O12−·C11H7NS2·2C2H6OS·2H2O, which provides a new approach into the host–guest chemistry of inclusion complexes. Three packing polymorphs of the same benzothiazole with high Z′ (one with Z′ = 8 and two with Z′ = 4) were also discovered in the course of our desired cocrystallization. The inspection of these polymorphs and a previously known polymorph with Z′ = 2 revealed that Z′ increases as the strength of intermolecular contacts decreases. Also, these results expand the frontier of invoking calixarenes as a host for nonsolvent small molecules, besides providing knowledge on the rare formation of high-Z′ packing polymorphs of simple molecules, such as the target benzothiazole.
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Packing polymorphism, Crystal structure, Cocrystal, Calix[4]tube, Calixarene, High Z, Benzothiazole
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ALVARENGA, M. E. et al. Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high- Z - packing polymorphism and cocrystallization with calix[4]tube. Acta Crystallographica. Section C: structural chemistry, Chester, v. 75, p. 667-677, 2019. DOI: 10.1107/S2053229619005886. Disponível em: https://scripts.iucr.org/cgi-bin/paper?S2053229619005886. Acesso em: 22 nov. 2023.