Information card for entry 1547611

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: BrC[C@H]1O[C@]2(c3ccccc3C[C@@]2(O)[C@H]1c1ccccc1)OC
• Title of publication: Ir/Zn Dual Catalysis: Enantioselective and Diastereodivergent α-Allylation of Unprotected α-Hydroxy Indanones.
• Authors of publication: He, Rui; Liu, Penglin; Huo, Xiaohong; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5513 - 5516
• a: 7.7292 ± 0.0009 Å
• b: 25.126 ± 0.003 Å
• c: 9.073 ± 0.0013 Å
• α: 90°
• β: 110.817 ± 0.011°
• γ: 90°
• Cell volume: 1647 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No