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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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:
Research Communications
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
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author Khaldi, Hafsa
Djafri, Ahmed
Megrouss, Youcef
Khelloul, Nawel
Chouaih, Abdelkader
Djafri, Ayada
author_facet Khaldi, Hafsa
Djafri, Ahmed
Megrouss, Youcef
Khelloul, Nawel
Chouaih, Abdelkader
Djafri, Ayada
author_sort Khaldi, Hafsa
collection PubMed
description 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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spelling pubmed-77846512021-01-29 Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione Khaldi, Hafsa Djafri, Ahmed Megrouss, Youcef Khelloul, Nawel Chouaih, Abdelkader Djafri, Ayada Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2020-11-13 /pmc/articles/PMC7784651/ /pubmed/33520263 http://dx.doi.org/10.1107/S2056989020015017 Text en © Khaldi et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Khaldi, Hafsa
Djafri, Ahmed
Megrouss, Youcef
Khelloul, Nawel
Chouaih, Abdelkader
Djafri, Ayada
Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title_full Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title_fullStr Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title_full_unstemmed Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title_short Mol­ecular and crystal structure, Hirshfeld analysis and DFT investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
title_sort mol­ecular and crystal structure, hirshfeld analysis and dft investigation of 5-(furan-2-yl­methyl­idene)thia­zolo[3,4-a]benzimidazole-2-thione
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7784651/
https://www.ncbi.nlm.nih.gov/pubmed/33520263
http://dx.doi.org/10.1107/S2056989020015017
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