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Information card for entry 2242012
Preview
| Coordinates | 2242012.cif |
|---|---|
| Structure factors | 2242012.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-Nitroisatin-3-phenylhydrazone |
|---|---|
| Chemical name | (3<i>E</i>)-5-nitro-3-(2-phenylhydrazinylidene)-1<i>H</i>-indol-2(3<i>H</i>)-one |
| Formula | C14 H10 N4 O3 |
| Calculated formula | C14 H10 N4 O3 |
| SMILES | C1(=O)C(=N\Nc2ccccc2)/c2cc(ccc2N1)N(=O)=O |
| Title of publication | Crystal structure of (3<i>E</i>)-5-nitro-3-(2-phenylhydrazinylidene)-1<i>H</i>-indol-2(3<i>H</i>)-one |
| Authors of publication | Velasques, Jecika Maciel; Gervini, Vanessa Carratu; Bortoluzzi, Adaílton João; de Farias, Renan Lira; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 168 - 172 |
| a | 5.7504 ± 0.0004 Å |
| b | 9.719 ± 0.0006 Å |
| c | 12.1976 ± 0.0007 Å |
| α | 111.196 ± 0.002° |
| β | 96.759 ± 0.002° |
| γ | 98.497 ± 0.002° |
| Cell volume | 617.69 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242012.cif 2242012.hkl |
| 190480 | 2017-01-14 | cif/ hkl/ Adding structures of 2242012 via cif-deposit CGI script. |
2242012.cif 2242012.hkl |
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Users of the data should acknowledge the original authors of the
structural data.