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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2020
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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. |
format | Online Article Text |
id | pubmed-7336794 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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