Information card for entry 7109074

Structure parameters

• Formula: C21 H16 O2
• Calculated formula: C21 H16 O2
• SMILES: O1c2ccccc2C2CC1(Oc1c2cccc1)c1ccccc1
• Title of publication: A Pd(II)-catalyzed asymmetric approach toward chiral [3.3.1]-bicyclic ketals using 2-hydroxyphenylboronic acid as a pro-bis(nucleophile)
• Authors of publication: Feijun Wang; Feng Chen; Mingliang Qu; Teng Li; Yunlong Liu; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3360
• a: 17.1797 ± 0.0015 Å
• b: 6.1625 ± 0.0005 Å
• c: 14.895 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No