Information card for entry 4035422

Structure parameters

• Formula: C41 H34 O2 P2
• Calculated formula: C41 H34 O2 P2
• SMILES: P(c1ccccc1)(c1c2C3(O[C@@H](c4c3c(P(c3ccccc3)c3ccccc3)ccc4)C)O[C@@H](c2ccc1)C)c1ccccc1
• Title of publication: Asymmetric Synthesis of Chiral Spiroketal Bisphosphine Ligands and Their Application in Enantioselective Olefin Hydrogenation.
• Authors of publication: Huang, Jian; Hong, Mao; Wang, Chuan-Chuan; Kramer, Søren; Lin, Guo-Qiang; Sun, Xing-Wen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12838 - 12846
• a: 11.3893 ± 0.0003 Å
• b: 14.6404 ± 0.0004 Å
• c: 20.3796 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3398.17 ± 0.15 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 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: 0.0365
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No