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Information card for entry 2243676
Preview
| Coordinates | 2243676.cif |
|---|---|
| Structure factors | 2243676.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243676.cif 2243676.hkl |
| 259139 | 2020-11-14 | cif/ hkl/ Adding structures of 2243676 via cif-deposit CGI script. |
2243676.cif 2243676.hkl |
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Users of the data should acknowledge the original authors of the
structural data.