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Information card for entry 2242938
Preview
| Coordinates | 2242938.cif |
|---|---|
| Structure factors | 2242938.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-6-[(2-Hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C15 H15 N O2 |
| Calculated formula | C15 H15 N O2 |
| SMILES | Oc1c(N/C=C2\C(=O)C=CC(=C2)C)ccc(c1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-6-[(2-hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one |
| Authors of publication | Kansiz, Sevgi; Aydin, Alev Sema; Dege, Necmi; Agar, Erbil; Fritsky, Igor O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 785 - 788 |
| a | 11.3954 ± 0.0019 Å |
| b | 11.746 ± 0.002 Å |
| c | 10.3067 ± 0.0017 Å |
| α | 90° |
| β | 115.94 ± 0.012° |
| γ | 90° |
| Cell volume | 1240.6 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1368 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| 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. |
2242938.cif 2242938.hkl |
| 215173 | 2019-05-15 | cif/ hkl/ Adding structures of 2242938 via cif-deposit CGI script. |
2242938.cif 2242938.hkl |
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Users of the data should acknowledge the original authors of the
structural data.