Information card for entry 7118245

Structure parameters

• Formula: C20 H21 Br O5
• Calculated formula: C20 H21 Br O5
• SMILES: Brc1c(OC)cc(OC)c2[C@@](c3ccccc3)([C@](O)(Cc12)C)C(=O)OC.Brc1c(OC)cc(OC)c2[C@](c3ccccc3)([C@@](O)(Cc12)C)C(=O)OC
• 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: 12.3928 ± 0.0005 Å
• b: 8.3243 ± 0.0004 Å
• c: 18.5364 ± 0.0008 Å
• α: 90°
• β: 95.888 ± 0.001°
• γ: 90°
• Cell volume: 1902.15 ± 0.14 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: 0.0567
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No