Information card for entry 1506627

Structure parameters

• Formula: C28 H26 O6
• Calculated formula: C28 H26 O6
• SMILES: c1(cc(ccc1OC)OC)C(=O)[C@@H]([C@H](c1ccco1)O)OC(c1ccccc1)c1ccccc1.c1(cc(ccc1OC)OC)C(=O)[C@H]([C@@H](c1ccco1)O)OC(c1ccccc1)c1ccccc1
• Title of publication: Asymmetric glycolate aldol reactions using cinchonium phase-transfer catalysts.
• Authors of publication: Andrus, Merritt B.; Liu, Jing; Ye, Zhifeng; Cannon, John F.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 3861 - 3864
• a: 12.2933 ± 0.0004 Å
• b: 12.9966 ± 0.0004 Å
• c: 15.9109 ± 0.0006 Å
• α: 90°
• β: 109.518 ± 0.002°
• γ: 90°
• Cell volume: 2396.02 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No