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Information card for entry 1549608
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| Coordinates | 1549608.cif |
|---|---|
| Structure factors | 1549608.hkl |
| Original IUCr paper | HTML |
| Common name | Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate |
|---|---|
| Chemical name | Ethyl 3-methyl-1-oxo-4<i>H</i>-1λ^4^,4-benzothiazine-2-carboxylate monohydrate |
| Formula | C12 H15 N O4 S |
| Calculated formula | C12 H15 N O4 S |
| SMILES | S1(=O)c2ccccc2NC(=C1C(=O)OCC)C.O |
| Title of publication | Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate |
| Authors of publication | Baryala, Yamna; El Bakri, Youness; Anouar, El Hassane; Zerzouf, Abdelfettahb; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | x180887 |
| a | 8.834 ± 0.0003 Å |
| b | 18.6849 ± 0.0006 Å |
| c | 7.6927 ± 0.0003 Å |
| α | 90° |
| β | 91.478 ± 0.001° |
| γ | 90° |
| Cell volume | 1269.35 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208657 (current) | 2018-06-26 | cif/ hkl/ Adding structures of 1549608 via cif-deposit CGI script. |
1549608.cif 1549608.hkl |
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Users of the data should acknowledge the original authors of the
structural data.