Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-Z′ packing polymorphism and cocrystallization with calix[4]tube
| dc.creator | Meiry Edivirges Alvarenga | |
| dc.creator | Ana Karoline Silva Medanha Valdo | |
| dc.creator | Leandro Ribeiro | |
| dc.creator | José Antonio do Nascimento Neto | |
| dc.creator | Débora Pereira Araújo | |
| dc.creator | Cleiton Moreira da Silva | |
| dc.creator | Ângelo de Fátima | |
| dc.creator | Felipe Terra Martins | |
| dc.date.accessioned | 2024-10-09T16:44:16Z | |
| dc.date.accessioned | 2025-09-09T00:12:40Z | |
| dc.date.available | 2024-10-09T16:44:16Z | |
| dc.date.issued | 2019 | |
| dc.identifier.doi | https://doi.org/10.1107/S2053229619005886 | |
| dc.identifier.issn | 2053-2296 | |
| dc.identifier.uri | https://hdl.handle.net/1843/77334 | |
| dc.language | eng | |
| dc.publisher | Universidade Federal de Minas Gerais | |
| dc.relation.ispartof | Acta Crystallographica Section C: Structural Chemistry | |
| dc.rights | Acesso Restrito | |
| dc.subject | Calixarenos | |
| dc.subject | Cristais | |
| dc.subject | Polimorfismo (Cristalografia) | |
| dc.subject | Tiazóis | |
| dc.subject.other | Packing polymorphism | |
| dc.subject.other | Crystal structure | |
| dc.subject.other | Cocrystal | |
| dc.subject.other | Calix[4]tube | |
| dc.subject.other | Calixarene | |
| dc.subject.other | High Z | |
| dc.subject.other | Benzothiazole | |
| dc.title | Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-Z′ packing polymorphism and cocrystallization with calix[4]tube | |
| dc.type | Artigo de periódico | |
| local.citation.epage | 677 | |
| local.citation.spage | 667 | |
| local.citation.volume | 75 | |
| local.description.resumo | 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. | |
| local.identifier.orcid | https://orcid.org/0000-0002-3686-7779 | |
| local.identifier.orcid | https://orcid.org/0000-0002-0967-2300 | |
| local.identifier.orcid | https://orcid.org/0000-0001-9913-8971 | |
| local.identifier.orcid | https://orcid.org/0000-0003-2344-5590 | |
| local.identifier.orcid | https://orcid.org/0000-0001-9004-0927 | |
| local.publisher.country | Brasil | |
| local.publisher.department | ICX - DEPARTAMENTO DE QUÍMICA | |
| local.publisher.initials | UFMG | |
| local.url.externa | https://journals.iucr.org/paper?S2053229619005886 |
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