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Information card for entry 4121963
Preview
| Coordinates | 4121963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 F9 N2 O2 S |
|---|---|
| Calculated formula | C22 H19 F9 N2 O2 S |
| SMILES | [C@H](NS(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1C(=O)N1CCCC1)c1ccccc1 |
| Title of publication | Asymmetric Synthesis of α-Branched Amines via Rh(III)-Catalyzed C-H Bond Functionalization. |
| Authors of publication | Wangweerawong, Apiwat; Bergman, Robert G.; Ellman, Jonathan A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8520 - 8523 |
| a | 6.2662 ± 0.0001 Å |
| b | 17.4708 ± 0.0003 Å |
| c | 21.464 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2349.78 ± 0.17 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121963.cif |
| 179021 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121963.cif |
| 119147 | 2014-07-05 | cif/ Updating files of 4121963 Original log message: Adding full bibliography for 4121963.cif. |
4121963.cif |
| 115993 | 2014-06-06 | cif/ Adding structures of 4121963 via cif-deposit CGI script. |
4121963.cif |
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