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Information card for entry 4514286
Preview
| Coordinates | 4514286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (S)-2-(4-Bromophenyl)-4-oxo-4-(1H-pyrrol-1-yl)butanenitrile |
|---|---|
| Formula | C14 H11 Br N2 O |
| Calculated formula | C14 H11 Br N2 O |
| SMILES | Brc1ccc(cc1)[C@@H](C#N)CC(=O)n1cccc1 |
| Title of publication | Enantioselective Conjugate Hydrocyanation of α,β-Unsaturated N-Acylpyrroles Catalyzed by Chiral Lithium(I) Phosphoryl Phenoxide |
| Authors of publication | Hatano, Manabu; Yamakawa, Katsuya; Ishihara, Kazuaki |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 6686 |
| a | 5.1494 ± 0.0009 Å |
| b | 10.5103 ± 0.0018 Å |
| c | 23.635 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1279.2 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 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 | 0.0205 |
| Residual factor for significantly intense reflections | 0.0188 |
| Weighted residual factors for significantly intense reflections | 0.0391 |
| Weighted residual factors for all reflections included in the refinement | 0.0393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514286.cif |
| 202580 | 2017-11-04 | cif/ Adding structures of 4514286 via cif-deposit CGI script. |
4514286.cif |
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Users of the data should acknowledge the original authors of the
structural data.