Information card for entry 7150304

Structure parameters

• Formula: C14 H22 O6
• Calculated formula: C14 H22 O6
• SMILES: O=C1O[C@](OC)([C@](O[C@@H]1[C@@H]1CC(=O)CCC1)(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: 8.5902 ± 0.0002 Å
• b: 10.0809 ± 0.0002 Å
• c: 16.5589 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1433.95 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0419
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No