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Information card for entry 1566378
Preview
| Coordinates | 1566378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S,S,S)-1b |
|---|---|
| Formula | C33 H28 F6 S2 |
| Calculated formula | C33 H28 F6 S2 |
| SMILES | S1[C@]2(C(=C3C(=C4C=C(S[C@]24C)c2ccccc2)C(F)(F)C(F)(F)C3(F)F)C=C1c1ccc(cc1)/C=C/[C@H](CC)C)C |
| Title of publication | Iridium-Catalyzed Asymmetric trans-Selective Hydrogenation of 1,3-Disubstituted Isoquinolines |
| Authors of publication | Kim, Alexia; Ngamnithiporn, Aurapat; Bartberger, Michael D.; Stoltz, Brian M. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 10.4026 ± 0.0018 Å |
| b | 21.482 ± 0.004 Å |
| c | 25.657 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5733.5 ± 1.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.3307 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1793 |
| Weighted residual factors for all reflections included in the refinement | 0.2835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273034 (current) | 2022-02-19 | cif/ Adding structures of 1566378 via cif-deposit CGI script. |
1566378.cif |
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