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Information card for entry 1543781
Preview
| Coordinates | 1543781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 Cl2 N O3 |
|---|---|
| Calculated formula | C23 H19 Cl2 N O3 |
| SMILES | Clc1ccc(C(=O)C(OC(=O)c2ccc(Cl)cc2)CN(c2ccccc2)C)cc1 |
| Title of publication | Catalytic Oxidative Carbene Coupling of α-Diazo Carbonyls for the Synthesis of β-Amino Ketones via C(sp(3))-H Functionalization. |
| Authors of publication | Zhang, Tian-Shu; Hao, Wen-Juan; Wang, Nan-Nan; Li, Guigen; Jiang, Dong-Fang; Tu, Shu-Jiang; Jiang, Bo |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 3078 - 3081 |
| a | 32.758 ± 0.003 Å |
| b | 9.5956 ± 0.0008 Å |
| c | 14.9338 ± 0.0011 Å |
| α | 90° |
| β | 116.53 ± 0.002° |
| γ | 90° |
| Cell volume | 4199.9 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1231 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543781.cif |
| 184871 | 2016-08-05 | cif/ Adding structures of 1543781 via cif-deposit CGI script. |
1543781.cif |
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Users of the data should acknowledge the original authors of the
structural data.