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Information card for entry 7221876
Preview
| Coordinates | 7221876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H11 N O2 S |
|---|---|
| Calculated formula | C19 H11 N O2 S |
| SMILES | s1c(nc2ccccc12)C(=O)C(=O)c1c2ccccc2ccc1 |
| Title of publication | Metal-free oxidative carbonylation on enaminone CC bond for the cascade synthesis of benzothiazole-containing vicinal diketones |
| Authors of publication | Wan, Jie-Ping; Zhou, Youyi; Liu, Yunyun; Sheng, Shouri |
| Journal of publication | Green Chem. |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 402 |
| a | 12.242 ± 0.002 Å |
| b | 11.566 ± 0.002 Å |
| c | 10.526 ± 0.002 Å |
| α | 90° |
| β | 93.08 ± 0.03° |
| γ | 90° |
| Cell volume | 1488.2 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221876.cif |
| 176120 | 2016-02-05 | cif/ Updating files of 7221876 Original log message: Adding full bibliography for 7221876.cif. |
7221876.cif |
| 153662 | 2015-08-26 | cif/ Adding structures of 7221876 via cif-deposit CGI script. |
7221876.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.