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Information card for entry 1554870
Preview
| Coordinates | 1554870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 N2 O4 |
|---|---|
| Calculated formula | C19 H18 N2 O4 |
| SMILES | O(C(=O)N(C(c1ccccc1)(C#N)C(=O)OCC)C)c1ccccc1 |
| Title of publication | Catalyst-free amination of α-cyanoarylacetates enabled by single-electron transfer |
| Authors of publication | Zhang, Wei; Zheng, Han-Liang; Liu, Yang; Yu, Ao; Yang, Chen; Li, Xin; Cheng, Jin-Pei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1900 |
| a | 9.3579 ± 0.0019 Å |
| b | 12.566 ± 0.003 Å |
| c | 29.371 ± 0.006 Å |
| α | 90° |
| β | 96.6 ± 0.03° |
| γ | 90° |
| Cell volume | 3430.9 ± 1.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0772 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1554870.cif |
| 238166 | 2019-11-24 | cif/ Adding structures of 1554870 via cif-deposit CGI script. |
1554870.cif |
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Users of the data should acknowledge the original authors of the
structural data.