Information card for entry 2236709

Structure parameters

• Chemical name: 2,2'-[(4-Ethoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Formula: C25 H32 O5
• Calculated formula: C25 H32 O5
• SMILES: CCOc1ccc(cc1)C(C1=C(CC(CC1=O)(C)C)O)C1=C(CC(CC1=O)(C)C)O
• Title of publication: 2,2'-[(4-Ethoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Authors of publication: Sureshbabu, N.; Sughanya, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2638
• a: 9.774 ± 0.005 Å
• b: 10.698 ± 0.005 Å
• c: 21.578 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.735 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2251.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes