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Information card for entry 2242928
Preview
| Coordinates | 2242928.cif |
|---|---|
| Structure factors | 2242928.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-{(2<i>Z</i>)-2-[(2,4-Dichlorophenyl)methylidene]-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl}propanenitrile |
|---|---|
| Formula | C18 H12 Cl2 N2 O S |
| Calculated formula | C18 H12 Cl2 N2 O S |
| SMILES | Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCC#N)c(Cl)c1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 3-{(2<i>Z</i>)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl}propanenitrile |
| Authors of publication | Sebbar, Nada Kheira; Hni, Brahim; Hökelek, Tuncer; Jaouhar, Abdelhakim; Labd Taha, Mohamed; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 721 - 727 |
| a | 6.5687 ± 0.0006 Å |
| b | 7.9971 ± 0.0007 Å |
| c | 15.4939 ± 0.0013 Å |
| α | 98.105 ± 0.004° |
| β | 94.316 ± 0.004° |
| γ | 95.002 ± 0.004° |
| Cell volume | 799.54 ± 0.12 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0952 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2242928.cif 2242928.hkl |
| 214940 | 2019-05-04 | cif/ hkl/ Adding structures of 2242928 via cif-deposit CGI script. |
2242928.cif 2242928.hkl |
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Users of the data should acknowledge the original authors of the
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