Title of article
Polymorphism of bis(1,3-benzothiazol-2-yl) trithiocarbonate
Author/Authors
Kafuta, Kevin Georg-August-Universität Göttingen - Institut für Organische und Biomolekulare Chemie, Germany , Golz, Christopher Georg-August-Universität Göttingen - Institut für Organische und Biomolekulare Chemie, Germany , Alcarazo, Manuel Georg-August-Universität Göttingen - Institut für Organische und Biomolekulare Chemie, Germany
Pages
12
From page
1
To page
12
Abstract
The polymorphism of the title compound, C15H8N2S5, 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.
Keywords
crystal structure , trithiocarbonates , benzothiazole , polymorphism , Hirshfeld surface analysis
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2020
Record number
2623524
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