Information card for entry 7150293

Structure parameters

• Formula: C20 H26 O8
• Calculated formula: C20 H26 O8
• SMILES: O=C1O[C@@](OC)([C@@](O[C@H]1[C@H]1[C@@H](C(=O)OCC1)[C@@H](O)c1ccccc1)(OC)C)C.O=C1O[C@](OC)([C@](O[C@@H]1[C@@H]1[C@H](C(=O)OCC1)[C@H](O)c1ccccc1)(OC)C)C
• Title of publication: Michael, Michael-aldol and Michael-Michael reactions of enolate equivalents of butane-2,3-diacetal protected glycolic acid derivatives.
• Authors of publication: Ley, Steven V.; Dixon, Darren J.; Guy, Richard T.; Rodríguez, Félix; Sheppard, Tom D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 22
• Pages of publication: 4095 - 4107
• a: 9.8194 ± 0.0002 Å
• b: 20.3687 ± 0.0009 Å
• c: 10.7783 ± 0.0004 Å
• α: 90°
• β: 116.445 ± 0.002°
• γ: 90°
• Cell volume: 1930.18 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1615
• Weighted residual factors for significantly intense reflections: 0.1114
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No