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Information card for entry 2242899
Preview
| Coordinates | 2242899.cif |
|---|---|
| Structure factors | 2242899.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C20 H16 Cl2 N2 O3 S |
| Calculated formula | C20 H16 Cl2 N2 O3 S |
| SMILES | Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCN2CCOC2=O)c(Cl)c1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of (2<i>Z</i>)-2-(2,4-dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; El Ghayati, Lhoussaine; Bouzian, Younes; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 593 - 599 |
| a | 18.4615 ± 0.0008 Å |
| b | 12.8567 ± 0.0005 Å |
| c | 7.9251 ± 0.0004 Å |
| α | 90° |
| β | 96.926 ± 0.002° |
| γ | 90° |
| Cell volume | 1867.33 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0399 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2242899.cif 2242899.hkl |
| 214586 | 2019-04-10 | cif/ hkl/ Adding structures of 2242899 via cif-deposit CGI script. |
2242899.cif 2242899.hkl |
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