Information card for entry 7114642

Structure parameters

• Formula: C19 H19 Br O
• Calculated formula: C19 H19 Br O
• SMILES: Brc1ccc(cc1)[C@H]1OCC[C@@H]2[C@H]1CCc1c2cccc1
• Title of publication: Enantioselective Prins cyclization: BINOL-derived phosphoric acid and CuCl synergistic catalysis
• Authors of publication: Claudia Lalli; Pierre van de Weghe
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7495
• a: 9.8879 ± 0.0006 Å
• b: 12.4088 ± 0.0009 Å
• c: 13.0415 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.15 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No