Information card for entry 4119449

Structure parameters

• Formula: C18 H15 Br O3
• Calculated formula: C18 H15 Br O3
• SMILES: Brc1c(c(c2c(ccc3ccccc23)COC)c(cc1)O)O
• Title of publication: Enantioselective Synthesis of Multisubstituted Biaryl Skeleton by Chiral Phosphoric Acid Catalyzed Desymmetrization/Kinetic Resolution Sequence
• Authors of publication: Keiji Mori; Yuki Ichikawa; Manato Kobayashi; Yukihiro Shibata; Masahiro Yamanaka; Takahiko Akiyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3964 - 3970
• a: 7.6433 ± 0.0008 Å
• b: 19.887 ± 0.002 Å
• c: 22.256 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3383 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0606
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No