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Information card for entry 7157275
Preview
| Coordinates | 7157275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O2 S |
|---|---|
| Calculated formula | C19 H17 N O2 S |
| Title of publication | Access to 1,3-oxazine-2,4-diones/1,3-thiazine-2,4-diones via organocatalytic CO<sub>2</sub>/COS incorporation into allenamides. |
| Authors of publication | Zhou, Hui; Wang, Rui; Zhang, Hui; Chen, Wei; Lu, Xiao-Bing |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 5 |
| Pages of publication | 905 - 911 |
| a | 5.5128 ± 0.0006 Å |
| b | 14.1945 ± 0.0018 Å |
| c | 20.649 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1615.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1723 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157275.cif |
| 249033 | 2020-03-05 | cif/ Updating files of 7157275 Original log message: Adding full bibliography for 7157275.cif. |
7157275.cif |
| 246306 | 2019-12-30 | cif/ Adding structures of 7157275 via cif-deposit CGI script. |
7157275.cif |
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Users of the data should acknowledge the original authors of the
structural data.