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Information card for entry 1555149
Preview
| Coordinates | 1555149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H8 N2 O4 |
|---|---|
| Calculated formula | C8 H8 N2 O4 |
| SMILES | O=N(=O)c1cc(NC(=O)C)ccc1O |
| Title of publication | Regioselective Green Electrochemical Approach to the Synthesis of Nitroacetaminophen Derivatives. |
| Authors of publication | Salahifar, Eslam; Nematollahi, Davood; Bayat, Mehdi; Mahyari, Amir; Amiri Rudbari, Hadi |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4666 - 4669 |
| a | 4.888 ± 0.001 Å |
| b | 9.8 ± 0.002 Å |
| c | 18.388 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 880.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0558 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.808 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238348 (current) | 2019-11-24 | cif/ Adding structures of 1555149 via cif-deposit CGI script. |
1555149.cif |
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Users of the data should acknowledge the original authors of the
structural data.