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Information card for entry 1545136
Preview
| Coordinates | 1545136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H6 Br F3 O3 S |
|---|---|
| Calculated formula | C11 H6 Br F3 O3 S |
| SMILES | Brc1cc(OC)c2oc(=O)c(SC(F)(F)F)cc2c1 |
| Title of publication | Silver-Mediated Oxidative Decarboxylative Trifluoromethylthiolation of Coumarin-3-carboxylic Acids. |
| Authors of publication | Li, Minghao; Petersen, Jeffrey L.; Hoover, Jessica M. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 638 - 641 |
| a | 13.9189 ± 0.0005 Å |
| b | 13.9189 ± 0.0005 Å |
| c | 12.9169 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2502.47 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0591 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545136.cif |
| 191387 | 2017-02-04 | cif/ Updating files of 1545136 Original log message: Adding full bibliography for 1545136.cif. |
1545136.cif |
| 190852 | 2017-01-24 | cif/ Adding structures of 1545136 via cif-deposit CGI script. |
1545136.cif |
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Users of the data should acknowledge the original authors of the
structural data.