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Information card for entry 2242485
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| Coordinates | 2242485.cif |
|---|---|
| Structure factors | 2242485.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-3-Benzyloxy-6-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C20 H16 Cl N O3 |
| Calculated formula | C20 H16 Cl N O3 |
| SMILES | Clc1ccc(O)c(NC=c2c(=O)cc(OCc3ccccc3)cc2)c1 |
| Title of publication | (<i>E</i>)-2-{[(2-Aminophenyl)imino]methyl}-5-(benzyloxy)phenol and (<i>Z</i>)-3-benzyloxy-6-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}cyclohexa-2,4-dien-1-one |
| Authors of publication | Ghichi, Nadir; Benboudiaf, Ali; Bensouici, Chawki; DJebli, Yacine; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 737 - 742 |
| a | 5.959 ± 0.0002 Å |
| b | 7.871 ± 0.0003 Å |
| c | 17.9743 ± 0.0006 Å |
| α | 98.381 ± 0.002° |
| β | 93.817 ± 0.002° |
| γ | 90.294 ± 0.002° |
| Cell volume | 832.11 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
2242485.cif 2242485.hkl |
| 207567 | 2018-04-30 | cif/ hkl/ Adding structures of 2242484, 2242485 via cif-deposit CGI script. |
2242485.cif 2242485.hkl |
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Users of the data should acknowledge the original authors of the
structural data.