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Information card for entry 1546675
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| Coordinates | 1546675.cif |
|---|---|
| Structure factors | 1546675.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-1-ethyl-6-nitro-1<i>H</i>-indazole |
|---|---|
| Formula | C9 H8 Cl N3 O2 |
| Calculated formula | C9 H8 Cl N3 O2 |
| SMILES | Clc1nn(c2c1ccc(N(=O)=O)c2)CC |
| Title of publication | 3-Chloro-1-ethyl-6-nitro-1<i>H</i>-indazole |
| Authors of publication | Mohamed Abdelahi, Mohamed Mokhtar; Sebbar, Nada Kheira; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar; Benchidmi, Mohammed |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x170972 |
| a | 7.4984 ± 0.0003 Å |
| b | 16.2805 ± 0.0007 Å |
| c | 8.3363 ± 0.0003 Å |
| α | 90° |
| β | 97.403 ± 0.004° |
| γ | 90° |
| Cell volume | 1009.19 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1546675.cif 1546675.hkl |
| 199269 | 2017-07-25 | cif/ hkl/ Adding structures of 1546675 via cif-deposit CGI script. |
1546675.cif 1546675.hkl |
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Users of the data should acknowledge the original authors of the
structural data.