Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021942
Preview
| Coordinates | 2021942.cif |
|---|---|
| Structure factors | 2021942.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2,6-Dimethylphenyl)-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-\ benzothiazine-3-carboxamide |
|---|---|
| Formula | C17 H16 N2 O4 S |
| Calculated formula | C17 H16 N2 O4 S |
| SMILES | S1(=O)(=O)Nc2ccccc2C(=C1C(=O)Nc1c(cccc1C)C)O |
| Title of publication | Biological properties of two enantiomorphic forms of <i>N</i>-(2,6-dimethylphenyl)-4-hydroxy-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide, a structural analogue of piroxicam |
| Authors of publication | Shishkina, Svitlana V.; Ukrainets, Igor V.; Vashchenko, Olga V.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Petrushova, Lidiya A.; Sim, Galina |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 69 - 74 |
| a | 8.3729 ± 0.0002 Å |
| b | 8.3729 ± 0.0002 Å |
| c | 20.0206 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1215.51 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246412 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2021942, 2021943 via cif-deposit CGI script. |
2021942.cif 2021942.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.