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Information card for entry 1546521
Preview
| Coordinates | 1546521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H11 Br F3 N O |
|---|---|
| Calculated formula | C17 H11 Br F3 N O |
| SMILES | c1(c(c2ccccc2[nH]1)C(=O)c1ccc(cc1)Br)CC(F)(F)F |
| 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 | 8.8354 ± 0.0004 Å |
| b | 12.2152 ± 0.0005 Å |
| c | 14.1439 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1526.5 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0409 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0566 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1546521.cif |
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Users of the data should acknowledge the original authors of the
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