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Information card for entry 7118680
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| Coordinates | 7118680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2-dichloro-2-nitro-1-(4-nitrophenyl)ethyl benzoate |
|---|---|
| Formula | C15 H10 Cl2 N2 O6 |
| Calculated formula | C15 H10 Cl2 N2 O6 |
| SMILES | ClC(Cl)(N(=O)=O)C(OC(=O)c1ccccc1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Catalytic insertion of aldehydes into dihalonitroacetophenones via sequential bond scission-aldol reaction-acyl transfer. |
| Authors of publication | Ding, Ransheng; Wolf, Christian |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 17 |
| Pages of publication | 3576 - 3579 |
| a | 7.0035 ± 0.0005 Å |
| b | 37.401 ± 0.003 Å |
| c | 6.0429 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1582.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118680.cif |
| 177705 | 2016-03-05 | cif/ Updating files of 7118679, 7118680 Original log message: Adding full bibliography for 7118679--7118680.cif. |
7118680.cif |
| 175388 | 2016-02-02 | cif/ Adding structures of 7118679, 7118680 via cif-deposit CGI script. |
7118680.cif |
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Users of the data should acknowledge the original authors of the
structural data.