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Information card for entry 7130278
Preview
| Coordinates | 7130278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H20 N4 O3 |
|---|---|
| Calculated formula | C28 H20 N4 O3 |
| SMILES | O=C1N(C(=O)c2c1cccc2)[C@H](C(=O)Nc1cccc2c1nccc2)[C@H](c1ccccc1)CC#N |
| Title of publication | Diastereoselective palladium-catalyzed C(sp3)–H cyanomethylation of amino acid and carboxylic acid derivatives |
| Authors of publication | Garai, Sumit; Ghosh, Krishna Gopal; Biswas, Ashik; Chowdhury, Sushobhan; Sureshkumar, Devarajulu |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 6.7461 ± 0.0001 Å |
| b | 15.1159 ± 0.0003 Å |
| c | 22.0277 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2246.24 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.13 K |
| Ambient diffraction temperature | 100 ± 0.13 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276197 (current) | 2022-06-24 | cif/ Adding structures of 7130277, 7130278 via cif-deposit CGI script. |
7130278.cif |
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