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Information card for entry 1546520
Preview
| Coordinates | 1546520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H13 F3 O S |
|---|---|
| Calculated formula | C21 H13 F3 O S |
| SMILES | s1c2c(c(C(=O)c3ccc4ccccc4c3)c1CC(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 | 5.4622 ± 0.0003 Å |
| b | 15.8611 ± 0.001 Å |
| c | 19.1121 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1655.81 ± 0.16 Å3 |
| Cell temperature | 139 ± 2 K |
| Ambient diffraction temperature | 139 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
1546520.cif |
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Users of the data should acknowledge the original authors of the
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