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Information card for entry 2200177
Preview
| Coordinates | 2200177.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C23 H30 O6 |
|---|---|
| Calculated formula | C23 H30 O6 |
| SMILES | C(C1=C(O)CC(C)(C)CC1=O)(C1=C(O)CC(C)(C)CC1=O)c1cc(O)ccc1.O |
| Title of publication | 2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) hydrate |
| Authors of publication | Bolte, Michael; Degen, Alexander; Rühl, Stephan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 2 |
| Pages of publication | o170 - o171 |
| a | 8.948 ± 0.001 Å |
| b | 27.128 ± 0.003 Å |
| c | 9.045 ± 0.001 Å |
| α | 90° |
| β | 94.3 ± 0.01° |
| γ | 90° |
| Cell volume | 2189.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.