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), C13H14O4S5, after solvent evaporation. The title compound crystallizes in the tric...

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Bibliographic Details
Main Authors: Keysha T. Cordero Giménez, Victoria Y. Soto Díaz, Jean C. González Espiet, Alexis Lavín Flores, Jesbaniris Bas Concepción, Kevin E. Rivera Cruz, Dara L. Rodríguez Ayala, Dalice M. Piñero Cruz
Format: Article
Language:English
Published: International Union of Crystallography 2020-09-01
Series:Acta Crystallographica Section E: Crystallographic Communications
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Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989020010695
Description
Summary: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), C13H14O4S5, after solvent evaporation. The title compound crystallizes in the triclinic space group P\overline{1} 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.
ISSN:2056-9890