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Mol-ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl-methyl-idene)thia-zolo[3,4-a]benzimidazole-2-thione.

ABSTRACT: The thia-zolo[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 thia-zolo-benzimidazole-2-thione system is almost in the same plane as the furan-2-yl-methyl-ene moiety, with a dihedral angle of 5.6?(2)° between the two least-squares planes. In the crystal, adjacent mol-ecules are connected by weak inter-molecular inter-actions (C-H?N and slipped ?-? stacking) into a three-dimensional network. The nature of the inter-molecular inter-actions was also qu-anti-fied by Hirshfeld surface analysis. DFT analysis indicates a good agreement of the experimentally determined and the theoretically calculated mol-ecular structures.

SUBMITTER: Khaldi H

PROVIDER: S-EPMC7784651 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Mol-ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl-methyl-idene)thia-zolo[3,4-a]benzimidazole-2-thione.

Khaldi Hafsa H Djafri Ahmed A Megrouss Youcef Y Khelloul Nawel N Chouaih Abdelkader A Djafri Ayada A

Acta crystallographica. Section E, Crystallographic communications 20201113 Pt 12

The thia-zolo[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 thia-zolo-benzimidazole-2-thione system is almost in the same plane as the furan-2-yl-methyl-ene moiety, with a dihedral angle of 5.6 (2)° between the two least-squares planes. In the crystal, adjacent mol-ecules are connected by weak inter-molecular inter-actions (C-H⋯N and slipped π-π stacking) into ...[more]

PMID: 33520263

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