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Molecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-ylmethylidene)thiazolo[3,4-a]benzimidazole-2-thione
The thiazolo[3,4-a]benzimidazole fused-ring system in the title compound, C(14)H(8)N(2)OS(2), 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...
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/PMC7784651/ https://www.ncbi.nlm.nih.gov/pubmed/33520263 http://dx.doi.org/10.1107/S2056989020015017 |
Sumario: | The thiazolo[3,4-a]benzimidazole fused-ring system in the title compound, C(14)H(8)N(2)OS(2), 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. |
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