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Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione)
The reaction between [TBA](2)[Zn(dmit)(2)] and 3-chloro-2,4-pentanedione yielded single crystals of the title compound, (3E,3′E)-3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one), C(13)H(14)O(4)S(5), after solvent evaporation. The title compound crystallize...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7472771/ https://www.ncbi.nlm.nih.gov/pubmed/32939294 http://dx.doi.org/10.1107/S2056989020010695 |
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author | Cordero Giménez, Keysha T. Soto Díaz, Victoria Y. González Espiet, Jean C. Lavín Flores, Alexis Bas Concepción, Jesbaniris Rivera Cruz, Kevin E. Rodríguez Ayala, Dara L. Piñero Cruz, Dalice M. |
author_facet | Cordero Giménez, Keysha T. Soto Díaz, Victoria Y. González Espiet, Jean C. Lavín Flores, Alexis Bas Concepción, Jesbaniris Rivera Cruz, Kevin E. Rodríguez Ayala, Dara L. Piñero Cruz, Dalice M. |
author_sort | Cordero Giménez, Keysha T. |
collection | PubMed |
description | The reaction between [TBA](2)[Zn(dmit)(2)] and 3-chloro-2,4-pentanedione yielded single crystals of the title compound, (3E,3′E)-3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one), C(13)H(14)O(4)S(5), after solvent evaporation. The title compound crystallizes in the triclinic space group P [Image: see text] with two molecules related by an inversion center present in the unit cell. The central thione ring moiety contains a carbon–carbon double bond covalently linked to two sulfoxide substituents located outside of the plane of the ring. The S—C—C—S torsion angles are −176.18 (8) and −0.54 (18)°. Intramolecular hydrogen bonds occur within the two dione substituents (1.67–1.69 Å). Adjacent asymmetric units are linked by C—H⋯S (2.89–2.90 Å), S⋯S [3.569 (1) Å] and O⋯H [2.56–2.66 Å between non-stacked thione rings] short contacts. |
format | Online Article Text |
id | pubmed-7472771 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-74727712020-09-15 Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) Cordero Giménez, Keysha T. Soto Díaz, Victoria Y. González Espiet, Jean C. Lavín Flores, Alexis Bas Concepción, Jesbaniris Rivera Cruz, Kevin E. Rodríguez Ayala, Dara L. Piñero Cruz, Dalice M. Acta Crystallogr E Crystallogr Commun Research Communications The reaction between [TBA](2)[Zn(dmit)(2)] and 3-chloro-2,4-pentanedione yielded single crystals of the title compound, (3E,3′E)-3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(4-hydroxypent-3-en-2-one), C(13)H(14)O(4)S(5), after solvent evaporation. The title compound crystallizes in the triclinic space group P [Image: see text] with two molecules related by an inversion center present in the unit cell. The central thione ring moiety contains a carbon–carbon double bond covalently linked to two sulfoxide substituents located outside of the plane of the ring. The S—C—C—S torsion angles are −176.18 (8) and −0.54 (18)°. Intramolecular hydrogen bonds occur within the two dione substituents (1.67–1.69 Å). Adjacent asymmetric units are linked by C—H⋯S (2.89–2.90 Å), S⋯S [3.569 (1) Å] and O⋯H [2.56–2.66 Å between non-stacked thione rings] short contacts. International Union of Crystallography 2020-08-11 /pmc/articles/PMC7472771/ /pubmed/32939294 http://dx.doi.org/10.1107/S2056989020010695 Text en © Cordero Giménez 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 Cordero Giménez, Keysha T. Soto Díaz, Victoria Y. González Espiet, Jean C. Lavín Flores, Alexis Bas Concepción, Jesbaniris Rivera Cruz, Kevin E. Rodríguez Ayala, Dara L. Piñero Cruz, Dalice M. Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title | Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title_full | Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title_fullStr | Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title_full_unstemmed | Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title_short | Crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
title_sort | crystal structure, hirshfeld surface analysis and spectroscopic characterization of the di-enol tautomeric form of the compound 3,3′-[(2-sulfanylidene-1,3-dithiole-4,5-diyl)bis(sulfanediyl)]bis(pentane-2,4-dione) |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7472771/ https://www.ncbi.nlm.nih.gov/pubmed/32939294 http://dx.doi.org/10.1107/S2056989020010695 |
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