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Information card for entry 1558931
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| Coordinates | 1558931.cif |
|---|---|
| Structure factors | 1558931.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Ethoxy-2,5-dinitrophenyl)acetamide |
|---|---|
| Formula | C10 H11 N3 O6 |
| Calculated formula | C10 H11 N3 O6 |
| SMILES | O(c1cc(N(=O)=O)c(NC(=O)C)cc1N(=O)=O)CC |
| Title of publication | <i>N</i>-(4-Ethoxy-2,5-dinitrophenyl)acetamide |
| Authors of publication | Uppu, Sannihith N.; Agu, Ogad A.; Deere, Curtistine J.; Fronczek, Frank R. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | x201121 |
| a | 6.7463 ± 0.0003 Å |
| b | 9.036 ± 0.0004 Å |
| c | 9.3954 ± 0.0004 Å |
| α | 81.005 ± 0.002° |
| β | 85.099 ± 0.002° |
| γ | 88.7 ± 0.002° |
| Cell volume | 563.6 ± 0.04 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558931.cif 1558931.hkl |
| 255748 | 2020-08-29 | cif/ hkl/ Adding structures of 1558931 via cif-deposit CGI script. |
1558931.cif 1558931.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.