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Information card for entry 1546519
Preview
| Coordinates | 1546519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 F3 O3 |
|---|---|
| Calculated formula | C17 H11 F3 O3 |
| SMILES | O=C(c1ccc(O)cc1)c1c2c(oc1CC(F)(F)F)cccc2 |
| Title of publication | Visible-Light-Induced Oxidant and Metal-Free Dehydrogenative Cascade Trifluoromethylation and Oxidation of 1,6-Enynes with Water |
| Authors of publication | jana, sadhan; Verma, Ajay; Kadu, Rahul Vilasrao; KUMAR, SANGIT |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 10.159 ± 0.004 Å |
| b | 9.48 ± 0.004 Å |
| c | 29.456 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2836.8 ± 1.9 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1075 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198614 (current) | 2017-07-11 | cif/ Adding structures of 1546518, 1546519, 1546520, 1546521 via cif-deposit CGI script. |
1546519.cif |
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Users of the data should acknowledge the original authors of the
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