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Information card for entry 1546740
Preview
| Coordinates | 1546740.cif |
|---|---|
| Structure factors | 1546740.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole |
|---|---|
| Formula | C10 H9 N3 O2 |
| Calculated formula | C10 H9 N3 O2 |
| SMILES | O=N(=O)c1cc2c(n(nc2)CC=C)cc1 |
| Title of publication | 5-Nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole |
| Authors of publication | Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Lahmidi, Sanae; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171091 |
| a | 6.9549 ± 0.0005 Å |
| b | 11.6778 ± 0.0009 Å |
| c | 12.2165 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 992.2 ± 0.13 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 | 0.0365 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1546740.cif 1546740.hkl |
| 199411 | 2017-07-29 | cif/ hkl/ Adding structures of 1546740 via cif-deposit CGI script. |
1546740.cif 1546740.hkl |
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Users of the data should acknowledge the original authors of the
structural data.