Information card for entry 1547806

Structure parameters

• Formula: C27 H20 Br F3 O2
• Calculated formula: C27 H20 Br F3 O2
• SMILES: Brc1cc2C(=C[C@@](c2cc1)(CC(=C\c1ccccc1)/C(=O)OC)C(F)(F)F)c1ccccc1
• Title of publication: Enantioselective Phosphine-Catalyzed Allylic Alkylations of mix-Indene with MBH Carbonates.
• Authors of publication: Zhang, Junyou; Wu, Hai-Hong; Zhang, Junliang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6080 - 6083
• a: 15.066 ± 0.002 Å
• b: 8.9311 ± 0.0015 Å
• c: 18.428 ± 0.003 Å
• α: 90°
• β: 109.998 ± 0.005°
• γ: 90°
• Cell volume: 2330.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No