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Information card for entry 2105068
Preview
| Coordinates | 2105068.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (6Z)-6-({[2-(hydroxymethyl)phenyl]amino}methylidene) -3,5-dimethoxycyclohexa-2,4-dien-1-one monohydrate |
|---|---|
| Formula | C16 H19 N O5 |
| Calculated formula | C16 H19 N O5 |
| SMILES | O.N(/C=C1\C(=O)C=C(OC)C=C1OC)c1c(cccc1)CO |
| Title of publication | Hydrogen-bridged chelate ring-assisted π-stacking interactions |
| Authors of publication | Karabıyık, Hasan; Karabıyık, Hande; Ocak İskeleli, Nazan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | 71 - 79 |
| a | 5.0816 ± 0.0006 Å |
| b | 11.0087 ± 0.0012 Å |
| c | 14.5301 ± 0.0016 Å |
| α | 108.935 ± 0.008° |
| β | 97.042 ± 0.009° |
| γ | 93.092 ± 0.009° |
| Cell volume | 759.24 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1026 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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