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Information card for entry 1550480
Preview
| Coordinates | 1550480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 Cl N2 O3 |
|---|---|
| Calculated formula | C17 H17 Cl N2 O3 |
| SMILES | ClCCC[C@@H]1c2c(NN(C1=O)C(=O)OC)ccc1ccccc21 |
| Title of publication | A tandem dearomatization/rearomatization strategy: enantioselective N-heterocyclic carbene-catalyzed α-arylation |
| Authors of publication | Wu, Zijun; Wang, Jian |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 7.599 ± 0.0001 Å |
| b | 10.249 ± 0.0001 Å |
| c | 10.488 ± 0.0001 Å |
| α | 90° |
| β | 109.1 ± 0.001° |
| γ | 90° |
| Cell volume | 771.861 ± 0.015 Å3 |
| Cell temperature | 100.3 ± 0.7 K |
| Ambient diffraction temperature | 100.3 ± 0.7 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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 |
|---|---|---|---|
| 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. |
1550480.cif |
| 213085 | 2019-01-16 | cif/ Adding structures of 1550480 via cif-deposit CGI script. |
1550480.cif |
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Users of the data should acknowledge the original authors of the
structural data.