Information card for entry 2006016

Structure parameters

• Chemical name: [Bis-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)]-phenyl-methane
• Formula: C23 H28 O4
• Calculated formula: C23 H28 O4
• SMILES: C(C1=C(O)CC(CC1=O)(C)C)(C1=C(O)CC(CC1=O)(C)C)c1ccccc1
• Title of publication: Twinned Crystal Structure of Bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)phenylmethane at 150K
• Authors of publication: Bolte, M.; Degen, A.; Rühl, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 340 - 342
• a: 20.7727 ± 0.0002 Å
• b: 20.7727 ± 0.0002 Å
• c: 36.6751 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15825.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.0825
• Goodness-of-fit parameter for all reflections: 1.18
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes