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Information card for entry 2243196
Preview
| Coordinates | 2243196.cif |
|---|---|
| Structure factors | 2243196.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate |
|---|---|
| Formula | C11 H11 N O4 S |
| Calculated formula | C11 H11 N O4 S |
| SMILES | S1(=O)(=O)Nc2ccccc2C(=C1C(=O)OC)C |
| Title of publication | Molecular and crystal structure of methyl 4-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate |
| Authors of publication | Shishkina, Svitlana; Ukrainets, Igor; Hamza, Ganna; Grinevich, Lina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1299 - 1301 |
| a | 7.8367 ± 0.0003 Å |
| b | 9.6842 ± 0.0004 Å |
| c | 7.5006 ± 0.0004 Å |
| α | 90° |
| β | 93.468 ± 0.004° |
| γ | 90° |
| Cell volume | 568.19 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227662 (current) | 2019-11-12 | cif/ hkl/ Adding structures of 2243196 via cif-deposit CGI script. |
2243196.cif 2243196.hkl |
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Users of the data should acknowledge the original authors of the
structural data.