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Information card for entry 1559189
Preview
| Coordinates | 1559189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H20 N4 O3 Pd |
|---|---|
| Calculated formula | C17 H20 N4 O3 Pd |
| SMILES | [Pd]12([n]3n4c(c5[n]1cccc5)ccnc4cc3C(C2)(C)C)OC(=O)C.O |
| Title of publication | Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis |
| Authors of publication | Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 15.89 ± 0.008 Å |
| b | 15.89 ± 0.008 Å |
| c | 14.121 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3565 ± 3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.025 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections included in the refinement | 0.051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256749 (current) | 2020-09-25 | cif/ Adding structures of 1559189, 1559190, 1559191, 1559192 via cif-deposit CGI script. |
1559189.cif |
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