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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...

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Detalles Bibliográficos
Autores principales: Khaldi, Hafsa, Djafri, Ahmed, Megrouss, Youcef, Khelloul, Nawel, Chouaih, Abdelkader, Djafri, Ayada
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
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
Descripción
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.