Information card for entry 4119450

Structure parameters

• Formula: C20.5 H20.5 Br O3
• Calculated formula: C22 H24 Br O3
• SMILES: Brc1c(c(c(cc1)O)c1c(cc2ccccc2c1C)COC)O.CCCCCC
• 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: 7.6643 ± 0.0007 Å
• b: 24.652 ± 0.002 Å
• c: 10.9316 ± 0.001 Å
• α: 90°
• β: 110.313 ± 0.001°
• γ: 90°
• Cell volume: 1937 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0406
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No