Information card for entry 2200177

Structure parameters

• 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 ų
• 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