Molecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-ylmethylidene)thiazolo[3,4-a]benzimidazole-2-thione
| Autor: | Ahmed Djafri, Youcef Megrouss, Ayada Djafri, Abdelkader Chouaih, Hafsa Khaldi, Nawel Khelloul |
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| Rok vydání: | 2020 |
| Předmět: |
Benzimidazole
Stacking General Chemistry Crystal structure Dihedral angle 010402 general chemistry 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Crystal chemistry.chemical_compound Crystallography chemistry Furan Moiety General Materials Science Reactivity (chemistry) |
| Zdroj: | Acta Crystallographica Section E Crystallographic Communications. 76:1832-1836 |
| ISSN: | 2056-9890 |
| Popis: | The thiazolo[3,4-a]benzimidazole fused-ring system in the title compound, C14H8N2OS2, is nearly planar, the r.m.s. deviation being 0.0073 Å. The thiazolo-benzimidazole-2-thione system is almost in the same plane as the furan-2-yl-methylene moiety, with a dihedral angle of 5.6 (2)° between the two least-squares planes. In the crystal, adjacent molecules are connected by weak intermolecular interactions (C—H...N and slipped π–π stacking) into a three-dimensional network. The nature of the intermolecular interactions was also quantified by Hirshfeld surface analysis. DFT analysis indicates a good agreement of the experimentally determined and the theoretically calculated molecular structures. |
| Databáze: | OpenAIRE |
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