Information card for entry 4123356

Structure parameters

• Formula: C28 H25 Br O5
• Calculated formula: C28 H25 Br O5
• SMILES: Brc1ccc(cc1)C(=O)O[C@]1(C[C@@H](c2ccccc2C1=O)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Origin of Stereocontrol in Guanidine-Bisurea Bifunctional Organocatalyst That Promotes α-Hydroxylation of Tetralone-Derived β-Ketoesters: Asymmetric Synthesis of β- and γ-Substituted Tetralone Derivatives via Organocatalytic Oxidative Kinetic Resolution.
• Authors of publication: Odagi, Minami; Furukori, Kota; Yamamoto, Yoshiharu; Sato, Makoto; Iida, Keisuke; Yamanaka, Masahiro; Nagasawa, Kazuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 5
• Pages of publication: 1909 - 1915
• a: 20.7653 ± 0.0004 Å
• b: 6.6804 ± 0.00012 Å
• c: 18.6726 ± 0.0003 Å
• α: 90°
• β: 110.495 ± 0.001°
• γ: 90°
• Cell volume: 2426.32 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No