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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...

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Autores principales: 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.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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.
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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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