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Information card for entry 2242856
Preview
| Coordinates | 2242856.cif |
|---|---|
| Structure factors | 2242856.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-(4-Fluorobenzylidene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C18 H12 F N O S |
| Calculated formula | C18 H12 F N O S |
| SMILES | S1c2ccccc2N(C(=O)C\1=C\c1ccc(F)cc1)CC#C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of (2<i>Z</i>)-2-(4-fluorobenzylidene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; Ouzidan, Younes; Moussaif, Ahmed; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 372 - 377 |
| a | 4.0602 ± 0.0002 Å |
| b | 13.8983 ± 0.0005 Å |
| c | 14.262 ± 0.0005 Å |
| α | 117.809 ± 0.002° |
| β | 93.155 ± 0.002° |
| γ | 94.416 ± 0.002° |
| Cell volume | 705.96 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242856.cif 2242856.hkl |
| 213809 | 2019-02-23 | cif/ hkl/ Adding structures of 2242856 via cif-deposit CGI script. |
2242856.cif 2242856.hkl |
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Users of the data should acknowledge the original authors of the
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