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Information card for entry 1554573
Preview
| Coordinates | 1554573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 N O3 |
|---|---|
| Calculated formula | C10 H13 N O3 |
| SMILES | O=C1O[C@@]2([C@H]([C@@]1(N)C)CC(=O)C=C2)C |
| Title of publication | Enantioselective synthesis of 3-amino-hydrobenzofuran-2,5-diones via Cu(i)-catalyzed intramolecular conjugate addition of imino esters |
| Authors of publication | Yang, Wu-Lin; Sun, Zhong-Tao; Zhang, Jian; Li, Zhong; Deng, Wei-Ping |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 5 |
| Pages of publication | 579 |
| a | 6.9308 ± 0.0008 Å |
| b | 6.9507 ± 0.0008 Å |
| c | 11.8464 ± 0.0014 Å |
| α | 84.194 ± 0.006° |
| β | 79.023 ± 0.006° |
| γ | 64.094 ± 0.006° |
| Cell volume | 503.84 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554573.cif |
| 237360 | 2019-11-24 | cif/ Adding structures of 1554573 via cif-deposit CGI script. |
1554573.cif |
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Users of the data should acknowledge the original authors of the
structural data.