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Information card for entry 1548482
Preview
| Coordinates | 1548482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H26 F3 N3 O2 S |
|---|---|
| Calculated formula | C24 H26 F3 N3 O2 S |
| SMILES | S(=O)(N[C@@H]([C@H](Cc1ccccc1n1nccc1)C(=O)c1ccccc1)C(F)(F)F)C(C)(C)C |
| Title of publication | Highly Stereoselective Co(III)-Catalyzed Three-Component C-H Bond Addition Cascade |
| Authors of publication | Jeffrey A. Boerth; Joshua R. Hummel; Jonathan A. Ellman |
| Journal of publication | Angewandte Chemie International Edition Engl. |
| Year of publication | 2016 |
| Journal volume | 55 |
| Pages of publication | 12650 - 12654 |
| a | 18.8083 ± 0.0009 Å |
| b | 18.8083 ± 0.0009 Å |
| c | 5.8941 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1805.71 ± 0.17 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204352 (current) | 2017-12-19 | cif/ Adding structures of 1548482 via cif-deposit CGI script. |
1548482.cif |
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