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Information card for entry 1545208
Preview
| Coordinates | 1545208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H7 F3 O2 S |
|---|---|
| Calculated formula | C14 H7 F3 O2 S |
| SMILES | S(c1cc2c(oc1=O)ccc1ccccc21)C(F)(F)F |
| 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 | 7.207 ± 0.0003 Å |
| b | 12.3158 ± 0.0006 Å |
| c | 13.4327 ± 0.0006 Å |
| α | 90° |
| β | 93.4145 ± 0.0012° |
| γ | 90° |
| Cell volume | 1190.17 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191300 (current) | 2017-02-04 | cif/ Adding structures of 1545208 via cif-deposit CGI script. |
1545208.cif |
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