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Information card for entry 1545562
Preview
| Coordinates | 1545562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 Cl N O4 |
|---|---|
| Calculated formula | C16 H12 Cl N O4 |
| SMILES | C(=O)(NC(=O)C(=O)c1ccc(cc1)Cl)OCc1ccccc1 |
| Title of publication | Nitrosocarbonyl-Henry and Denitration Cascade: Synthesis of α-Ketoamides and α-Keto Oximes. |
| Authors of publication | Reddy, Mallu Kesava; Mallik, Sumitava; Ramakrishna, Isai; Baidya, Mahiuddin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1694 - 1697 |
| a | 7.1293 ± 0.0003 Å |
| b | 8.5344 ± 0.0003 Å |
| c | 12.1967 ± 0.0005 Å |
| α | 92.8941 ± 0.0017° |
| β | 92.3808 ± 0.0019° |
| γ | 99.1117 ± 0.0017° |
| Cell volume | 730.88 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
1545562.cif |
| 196182 | 2017-05-05 | cif/ Updating files of 1545561, 1545562 Original log message: Adding full bibliography for 1545561--1545562.cif. |
1545562.cif |
| 194205 | 2017-03-14 | cif/ Adding structures of 1545562 via cif-deposit CGI script. |
1545562.cif |
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Users of the data should acknowledge the original authors of the
structural data.