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Information card for entry 2108926
Preview
| Coordinates | 2108926.cif |
|---|---|
| Structure factors | 2108926.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H18 N2 O5 S |
|---|---|
| Calculated formula | C19 H18 N2 O5 S |
| SMILES | S1(=O)(=O)N(c2ccccc2C(=C1C(=O)Nc1ccc(OC)cc1)O)CC=C |
| Title of publication | 1-Allyl-4-hydroxy-2,2-dioxo-<i>N</i>-(4-methoxyphenyl)-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxamide: polymorphic transition due to grinding with the loss of the biological activity |
| Authors of publication | Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Ukrainets, Igor V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| a | 9.5015 ± 0.0006 Å |
| b | 11.992 ± 0.0008 Å |
| c | 31.506 ± 0.002 Å |
| α | 90° |
| β | 95.785 ± 0.006° |
| γ | 90° |
| Cell volume | 3571.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0966 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272269 (current) | 2022-01-27 | cif/ hkl/ Adding structures of 2108926, 2108927 via cif-deposit CGI script. |
2108926.cif 2108926.hkl |
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Users of the data should acknowledge the original authors of the
structural data.