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Information card for entry 1543621
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| Coordinates | 1543621.cif |
|---|---|
| Structure factors | 1543621.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-(6-nitro-2<i>H</i>-indazol-2-yl)acetate |
|---|---|
| Formula | C11 H11 N3 O4 |
| Calculated formula | C11 H11 N3 O4 |
| SMILES | c12cc(ccc1cn(CC(=O)OCC)n2)N(=O)=O |
| Title of publication | Ethyl 2-(6-nitro-2<i>H</i>-indazol-2-yl)acetate |
| Authors of publication | Rejouani, Fatima-Zahra; Mojahidi, Souad; Rakib, El Mostapha; Mdeghri Alaoui, Abdelouahed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161074 |
| a | 31.808 ± 0.003 Å |
| b | 4.6312 ± 0.0004 Å |
| c | 19.0381 ± 0.0016 Å |
| α | 90° |
| β | 122.839 ± 0.003° |
| γ | 90° |
| Cell volume | 2356.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1543621.cif 1543621.hkl |
| 184294 | 2016-07-08 | cif/ hkl/ Adding structures of 1543621 via cif-deposit CGI script. |
1543621.cif 1543621.hkl |
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Users of the data should acknowledge the original authors of the
structural data.