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Information card for entry 1543726
Preview
| Coordinates | 1543726.cif |
|---|---|
| Structure factors | 1543726.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-[(azidocarbonyl)amino]benzoate |
|---|---|
| Formula | C10 H10 N4 O3 |
| Calculated formula | C10 H10 N4 O3 |
| SMILES | O=C(OCC)c1c(NC(=O)N=N#N)cccc1 |
| Title of publication | Ethyl 2-[(azidocarbonyl)amino]benzoate |
| Authors of publication | Yassine, Hasna; Hafid, Abderrafia; Khouili, Mostafa; Mentre, Olivier; Ketatni, El Mostafa |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161155 |
| a | 9.33 ± 0.006 Å |
| b | 18.724 ± 0.004 Å |
| c | 13.484 ± 0.003 Å |
| α | 90° |
| β | 102.898 ± 0.008° |
| γ | 90° |
| Cell volume | 2296.2 ± 1.6 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 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 | 0.0975 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.61 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1543726.cif 1543726.hkl |
| 184627 | 2016-07-23 | cif/ hkl/ Adding structures of 1543726 via cif-deposit CGI script. |
1543726.cif 1543726.hkl |
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Users of the data should acknowledge the original authors of the
structural data.