Information card for entry 4132390

Structure parameters

• Formula: C19 H20 O6
• Calculated formula: C19 H20 O6
• SMILES: O1c2cccc(O)c2C2(C1)COc1c2c(O)ccc1.O=C(OCC)C
• Title of publication: Design and Synthesis of Chiral oxa-Spirocyclic Ligands for Ir-Catalyzed Direct Asymmetric Reduction of Bringmann's Lactones with Molecular H₂.
• Authors of publication: Chen, Gen-Qiang; Lin, Bi-Jin; Huang, Jia-Ming; Zhao, Ling-Yu; Chen, Qi-Shu; Jia, Shi-Peng; Yin, Qin; Zhang, Xumu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8064 - 8068
• a: 7.082 ± 0.0006 Å
• b: 10.1905 ± 0.0008 Å
• c: 22.8339 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No