Information card for entry 7206079

Structure parameters

• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: OC1(CC2CC(O)(CC2C1)c1ccccc1)c1ccccc1
• Title of publication: Design of a new inclusion host: 3,7-diphenylbicyclo[3.3.0]octane-endo-3,endo-7-diol
• Authors of publication: Chan, Isa Y. H.; Bhadbhade, Mohan M.; Bishop, Roger
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3162
• a: 5.977 ± 0.002 Å
• b: 17.481 ± 0.006 Å
• c: 14.845 ± 0.005 Å
• α: 90°
• β: 93.708 ± 0.006°
• γ: 90°
• Cell volume: 1547.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No