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Information card for entry 4130305
Preview
| Coordinates | 4130305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O3 |
|---|---|
| Calculated formula | C19 H21 N O3 |
| SMILES | O=C1N(CC[C@]1([C@@H](O)c1ccccc1)C)c1ccccc1OC |
| Title of publication | Ni-Catalyzed Enantioselective C-Acylation of α-Substituted Lactams. |
| Authors of publication | Hayashi, Masaki; Bachman, Shoshana; Hashimoto, Satoshi; Eichman, Chad C.; Stoltz, Brian M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 29 |
| Pages of publication | 8997 - 9000 |
| a | 6.7858 ± 0.0009 Å |
| b | 7.7709 ± 0.001 Å |
| c | 8.1797 ± 0.001 Å |
| α | 112.386 ± 0.006° |
| β | 91.911 ± 0.006° |
| γ | 96.499 ± 0.009° |
| Cell volume | 394.89 ± 0.09 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130305.cif |
| 240786 | 2019-11-25 | cif/ Adding structures of 4130305 via cif-deposit CGI script. |
4130305.cif |
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Users of the data should acknowledge the original authors of the
structural data.