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Information card for entry 1548367
Preview
| Coordinates | 1548367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H22 F N3 O5 |
|---|---|
| Calculated formula | C29 H22 F N3 O5 |
| SMILES | Fc1cc([C@H]([C@@H](N2C(=O)c3ccccc3C2=O)C(=O)Nc2cccc3c2nccc3)C(=O)OCC)ccc1 |
| Title of publication | Stereoselective alkoxycarbonylation of unactivated C(sp3)-H bonds with alkyl chloroformates via Pd(II)/Pd(IV) catalysis |
| Authors of publication | Gang Liao; Xue-Song Yin; Kai Chen; Qi Zhang; Shuo-Qing Zhang; Bing-Feng Shi |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 12901 |
| a | 7.7205 ± 0.0004 Å |
| b | 14.332 ± 0.0009 Å |
| c | 22.282 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2465.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203930 (current) | 2017-12-04 | cif/ Adding structures of 1548367 via cif-deposit CGI script. |
1548367.cif |
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Users of the data should acknowledge the original authors of the
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