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Information card for entry 2020531
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| Coordinates | 2020531.cif |
|---|---|
| Structure factors | 2020531.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-Benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ6,1-benzothiazine-3-carboxamide |
|---|---|
| Formula | C17 H16 N2 O4 S |
| Calculated formula | C17 H16 N2 O4 S |
| SMILES | S1(=O)(=O)N(c2ccccc2C(=C1C(=O)NCc1ccccc1)O)C |
| Title of publication | Two pseudo-enantiomeric forms of <i>N</i>-benzyl-4-hydroxy-1-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide and their analgesic properties |
| Authors of publication | Ukrainets, Igor V.; Shishkina, Svitlana V.; Baumer, Vyacheslav N.; Gorokhova, Olga V.; Petrushova, Lidiya A.; Sim, Galina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 411 - 415 |
| a | 5.4469 ± 0.0003 Å |
| b | 15.8455 ± 0.001 Å |
| c | 18.2412 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1574.38 ± 0.15 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8353 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020531.cif 2020531.hkl |
| 183614 | 2016-06-17 | cif/ hkl/ Adding structures of 2020530, 2020531 via cif-deposit CGI script. |
2020531.cif 2020531.hkl |
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Users of the data should acknowledge the original authors of the
structural data.