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Information card for entry 4035546
Preview
| Coordinates | 4035546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 N O4 |
|---|---|
| Calculated formula | C8 H7 N O4 |
| SMILES | C(=O)(O)c1c(N(=O)=O)cc(cc1)C |
| Title of publication | Metal-Free Aerobic Oxidation of Nitro-Substituted Alkylarenes to Carboxylic Acids or Benzyl Alcohols Promoted by NaOH. |
| Authors of publication | Fang, Kun; Li, Guijie; She, Yuanbin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8092 - 8103 |
| a | 13.163 ± 0.005 Å |
| b | 10.966 ± 0.004 Å |
| c | 11.325 ± 0.004 Å |
| α | 90° |
| β | 94.79 ± 0.008° |
| γ | 90° |
| Cell volume | 1629 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035546.cif |
| 226994 | 2019-11-11 | cif/ Adding structures of 4035546 via cif-deposit CGI script. |
4035546.cif |
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Users of the data should acknowledge the original authors of the
structural data.