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Information card for entry 2022917
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| Coordinates | 2022917.cif |
|---|---|
| Structure factors | 2022917.hkl |
| Original IUCr paper | HTML |
| Common name | 2,4-Dihydro-1λ^6^,4-benzothiazine-1,1,3-trione |
|---|---|
| Chemical name | 2<i>H</i>-Benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one 1,1-dioxide |
| Formula | C8 H7 N O3 S |
| Calculated formula | C8 H7 N O3 S |
| SMILES | S1(=O)(=O)c2ccccc2NC(=O)C1 |
| Title of publication | Crystal structure, Hirshfeld surface and crystal void analysis, inter-molecular inter-action energies, DFT calculations and energy frameworks of 2<i>H</i>-benzo[<i>b</i>][1,4]thia-zin-3(4<i>H</i>)-one 1,1-dioxide. |
| Authors of publication | Irrou, Ezaddine; Ait Elmachkouri, Younesse; Mazzah, Ahmed; Hökelek, Tuncer; Haoudi, Amal; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 11 |
| Pages of publication | 1037 - 1043 |
| a | 7.2179 ± 0.0006 Å |
| b | 9.5043 ± 0.0008 Å |
| c | 11.9945 ± 0.0009 Å |
| α | 90° |
| β | 97.584 ± 0.002° |
| γ | 90° |
| Cell volume | 815.64 ± 0.11 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288136 (current) | 2023-12-07 | cif/ Updating files of 2022917 Original log message: Adding full bibliography for 2022917.cif. |
2022917.cif 2022917.hkl |
| 287047 | 2023-10-20 | cif/ hkl/ Adding structures of 2022917 via cif-deposit CGI script. |
2022917.cif 2022917.hkl |
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