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Information card for entry 4518502
Preview
| Coordinates | 4518502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 F3 N3 O3 S |
|---|---|
| Calculated formula | C22 H22 F3 N3 O3 S |
| Title of publication | Ni-Catalyzed Intermolecular C(sp3)‒H Amidation Tuned by Bidentate Directing Groups |
| Authors of publication | Kim, Yeong Bum; Won, Joonghee; Lee, Jeonghyo; Kim, Junho; Zhou, Bingwei; Park, Jung-Woo; Baik, Mu-Hyun; Chang, Sukbok |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 3067 - 3072 |
| a | 10.2063 ± 0.0007 Å |
| b | 10.6518 ± 0.0008 Å |
| c | 20.6939 ± 0.0017 Å |
| α | 90° |
| β | 102.966 ± 0.007° |
| γ | 90° |
| Cell volume | 2192.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1296 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262166 (current) | 2021-02-24 | cif/ Adding structures of 4518502 via cif-deposit CGI script. |
4518502.cif |
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Users of the data should acknowledge the original authors of the
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