Information card for entry 4513784

Structure parameters

• Common name: CJ802
• Formula: C27 H38 B Br O3
• Calculated formula: C27 H38 B Br O3
• SMILES: Brc1ccccc1[C@H](B1OC(C(C)(C)O1)(C)C)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Title of publication: Copper-Catalyzed Borylative Aromatization of p-Quinone Methides: Enantioselective Synthesis of Dibenzylic Boronates.
• Authors of publication: Jarava-Barrera, Carlos; Parra, Alejandro; López, Aurora; Cruz-Acosta, Fabio; Collado-Sanz, Daniel; Cárdenas, Diego J; Tortosa, Mariola
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 442 - 446
• a: 13.3911 ± 0.0003 Å
• b: 13.3911 ± 0.0003 Å
• c: 26.1903 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4067.28 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No