Information card for entry 7109075

Structure parameters

• Formula: C21 H15 Br O2
• Calculated formula: C21 H15 Br O2
• SMILES: Brc1cc2[C@@H]3c4c(O[C@](Oc2cc1)(C3)c1ccccc1)cccc4
• 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: 5.9409 ± 0.0006 Å
• b: 10.8264 ± 0.0012 Å
• c: 25.9 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1665.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No