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Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate

The polymorphism of the title compound, C(15)H(8)N(2)S(5), is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro­form solution. The complete mol­ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both confo...

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Detalles Bibliográficos
Autores principales: Kafuta, Kevin, Golz, Christopher, Alcarazo, Manuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7336794/
https://www.ncbi.nlm.nih.gov/pubmed/32695465
http://dx.doi.org/10.1107/S2056989020008105
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author Kafuta, Kevin
Golz, Christopher
Alcarazo, Manuel
author_facet Kafuta, Kevin
Golz, Christopher
Alcarazo, Manuel
author_sort Kafuta, Kevin
collection PubMed
description The polymorphism of the title compound, C(15)H(8)N(2)S(5), is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro­form solution. The complete mol­ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both conformers are compared in detail, revealing no significant differences in bond lengths, despite different bond angles because of the conformational changes. Analysis of the inter­molecular inter­actions, aided by Hirshfeld surfaces, shows distinctive S⋯S and S⋯N contacts only for the (syn,anti) conformer. Aromatic π–π-stacking inter­actions are found for both conformers, which occur for the (syn,anti) conformer between pairs of mol­ecules, but are continuous stacks in the (syn,syn) conformer. Non merohedral twinning was found for the crystal of the (syn,anti) conformer used for data collection.
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spelling pubmed-73367942020-07-20 Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate Kafuta, Kevin Golz, Christopher Alcarazo, Manuel Acta Crystallogr E Crystallogr Commun Research Communications The polymorphism of the title compound, C(15)H(8)N(2)S(5), is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro­form solution. The complete mol­ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both conformers are compared in detail, revealing no significant differences in bond lengths, despite different bond angles because of the conformational changes. Analysis of the inter­molecular inter­actions, aided by Hirshfeld surfaces, shows distinctive S⋯S and S⋯N contacts only for the (syn,anti) conformer. Aromatic π–π-stacking inter­actions are found for both conformers, which occur for the (syn,anti) conformer between pairs of mol­ecules, but are continuous stacks in the (syn,syn) conformer. Non merohedral twinning was found for the crystal of the (syn,anti) conformer used for data collection. International Union of Crystallography 2020-06-23 /pmc/articles/PMC7336794/ /pubmed/32695465 http://dx.doi.org/10.1107/S2056989020008105 Text en © Kafuta et al. 2020 http://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.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Kafuta, Kevin
Golz, Christopher
Alcarazo, Manuel
Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title_full Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title_fullStr Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title_full_unstemmed Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title_short Polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
title_sort polymorphism of bis­(1,3-benzo­thia­zol-2-yl) tri­thio­carbonate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7336794/
https://www.ncbi.nlm.nih.gov/pubmed/32695465
http://dx.doi.org/10.1107/S2056989020008105
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