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Information card for entry 4126245
Preview
| Coordinates | 4126245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 F2 N O |
|---|---|
| Calculated formula | C13 H15 F2 N O |
| SMILES | F[C@@H](/C=C/C(=O)NCc1ccccc1)CCF |
| Title of publication | Catalytic 1,3-Difunctionalization via Oxidative C-C Bond Activation. |
| Authors of publication | Banik, Steven M.; Mennie, Katrina; Jacobsen, Eric N. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 5.55621 ± 0.0001 Å |
| b | 26.2064 ± 0.0005 Å |
| c | 8.18405 ± 0.00015 Å |
| α | 90° |
| β | 92.4361 ± 0.0008° |
| γ | 90° |
| Cell volume | 1190.59 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255262 (current) | 2020-08-12 | cif/4 Fixing Z values and formulae |
4126245.cif |
| 198256 | 2017-06-30 | cif/ Adding structures of 4126245 via cif-deposit CGI script. |
4126245.cif |
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Users of the data should acknowledge the original authors of the
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