Information card for entry 1546042

Structure parameters

• Formula: C22 H31 B2 Br O4
• Calculated formula: C22 H31 B2 Br O4
• SMILES: Brc1ccc([C@@](C(B2OC(C(O2)(C)C)(C)C)=C)(C)B2OC(C(O2)(C)C)(C)C)cc1
• Title of publication: Enantioselective Palladium-Catalyzed Diboration of 1,1-Disubstituted Allenes
• Authors of publication: Tang, Wenjun; Liu, Jiawang; Nie, Ming; Zhou, Qing-Hai; Gao, Shen; Jiang, Wenhao; Chung, Lung Wa; Ding, Kuiling
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.1006 ± 0.0017 Å
• b: 6.9951 ± 0.001 Å
• c: 30.827 ± 0.005 Å
• α: 90°
• β: 94.93 ± 0.003°
• γ: 90°
• Cell volume: 2384.9 ± 0.6 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No