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Information card for entry 7130277
Preview
| Coordinates | 7130277.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N4 O |
|---|---|
| Calculated formula | C18 H16 N4 O |
| SMILES | O=C(Nc1c2ncccc2ccc1)[C@H]1[C@@H](CC#N)C[C@H]1CC#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 | 8.4867 ± 0.0003 Å |
| b | 12.6562 ± 0.0005 Å |
| c | 14.6198 ± 0.0006 Å |
| α | 90° |
| β | 98.911 ± 0.004° |
| γ | 90° |
| Cell volume | 1551.35 ± 0.11 Å3 |
| Cell temperature | 295.9 ± 0.6 K |
| Ambient diffraction temperature | 295.9 ± 0.6 K |
| Number of distinct elements | 4 |
| 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7130277.cif |
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Users of the data should acknowledge the original authors of the
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