Information card for entry 1550217

Structure parameters

• Chemical name: 7-[7-Hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O[C@@]1(Cc2ccccc12)[C@@]1(O)Cc2ccccc12
• Title of publication: The <i>rel-R</i>,<i>R</i>-enantiomer of 7-[7-hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
• Authors of publication: Detert, Heiner; Schollmeyer, Dieter
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: x181550
• a: 10.1497 ± 0.0012 Å
• b: 5.1276 ± 0.0004 Å
• c: 11.6896 ± 0.0016 Å
• α: 90°
• β: 99.541 ± 0.01°
• γ: 90°
• Cell volume: 599.95 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes