Information card for entry 2243676

Structure parameters

• Chemical name: 3-(Furan-2-ylmethylidene)thiazolo[3,4-<i>a</i>]benzimidazole-1-thione
• Formula: C14 H8 N2 O S2
• Calculated formula: C14 H8 N2 O S2
• SMILES: S1C(=S)n2c3c(nc2/C1=C/c1occc1)cccc3
• Title of publication: Molecular and crystal structure, Hirshfeld analysis and DFT investigation of 3-(furan-2-ylmethylidene)thiazolo[3,4-<i>a</i>]benzimidazole-1-thione
• Authors of publication: Khaldi, Hafsa; Djafri, Ahmed; Megrouss, Youcef; Khelloul, Nawel; Chouaih, Abdelkader; Djafri, Ayada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1832 - 1836
• a: 15.768 ± 0.005 Å
• b: 4.7583 ± 0.0015 Å
• c: 17.316 ± 0.006 Å
• α: 90°
• β: 101.572 ± 0.008°
• γ: 90°
• Cell volume: 1272.8 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes