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Information card for entry 1554367
Preview
| Coordinates | 1554367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 N O |
|---|---|
| Calculated formula | C10 H9 N O |
| SMILES | C(#N)CCC(=O)c1ccccc1 |
| Title of publication | 1,4-Refunctionalization of β-diketones to γ-keto nitriles via C‒C single bond cleavage |
| Authors of publication | Wu, Qi; Li, Yabo; Wang, Chenyang; Zhang, Jianye; Huang, Mengmeng; Kim, Jung Keun; Wu, Yangjie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 16 |
| Pages of publication | 2496 |
| a | 7.5235 ± 0.0007 Å |
| b | 5.5446 ± 0.0008 Å |
| c | 10.2976 ± 0.001 Å |
| α | 90° |
| β | 99.85 ± 0.01° |
| γ | 90° |
| Cell volume | 423.23 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.1904 |
| Weighted residual factors for all reflections included in the refinement | 0.2218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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 |
|---|---|---|---|
| 237161 (current) | 2019-11-24 | cif/ Adding structures of 1554367 via cif-deposit CGI script. |
1554367.cif |
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Users of the data should acknowledge the original authors of the
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