Information card for entry 7118246

Structure parameters

• Formula: C21 H23 Br O5
• Calculated formula: C21 H23 Br O5
• SMILES: Brc1c(OC)cc(OC)c2c1CC[C@@](O)([C@@]2(c1ccccc1)C(=O)OC)C.Brc1c(OC)cc(OC)c2c1CC[C@](O)([C@]2(c1ccccc1)C(=O)OC)C
• Title of publication: Gold-catalyzed construction of two adjacent quaternary stereocenters via sequential C-H functionalization and aldol annulation.
• Authors of publication: Yu, Zhunzhun; Qiu, Haile; Liu, Lu; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2257 - 2260
• a: 9.2166 ± 0.0003 Å
• b: 9.0685 ± 0.0003 Å
• c: 23.2491 ± 0.0008 Å
• α: 90°
• β: 99.08 ± 0.001°
• γ: 90°
• Cell volume: 1918.83 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2416
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No