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Information card for entry 2242942
Preview
| Coordinates | 2242942.cif |
|---|---|
| Structure factors | 2242942.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-6-[(2-Hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C14 H12 N2 O4 |
| Calculated formula | C14 H12 N2 O4 |
| SMILES | Oc1c(N/C=C2/C=C(C=CC2=O)C)cc(N(=O)=O)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one |
| Authors of publication | Kansiz, Sevgi; Dege, Necmi; Aydin, Alev Sema; Ağar, Erbil; Matushko, Igor P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 812 - 815 |
| a | 6.0052 ± 0.0004 Å |
| b | 7.8206 ± 0.0005 Å |
| c | 26.2985 ± 0.0019 Å |
| α | 90° |
| β | 90.303 ± 0.005° |
| γ | 90° |
| Cell volume | 1235.07 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
2242942.cif 2242942.hkl |
| 215249 | 2019-05-17 | cif/ hkl/ Adding structures of 2242942 via cif-deposit CGI script. |
2242942.cif 2242942.hkl |
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Users of the data should acknowledge the original authors of the
structural data.