Information card for entry 7150299

Structure parameters

• Formula: C21 H30 O10
• Calculated formula: C21 H30 O10
• SMILES: O=C1O[C@](OC)([C@](O[C@@H]1[C@@H]1[C@H](C(=O)OCC1)[C@@H](O)c1ccc(OC)cc1)(OC)C)C.O.O=C1O[C@@](OC)([C@@](O[C@H]1[C@H]1[C@@H](C(=O)OCC1)[C@H](O)c1ccc(OC)cc1)(OC)C)C.O
• 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: 10.4467 ± 0.0003 Å
• b: 11.4334 ± 0.0004 Å
• c: 18.614 ± 0.0007 Å
• α: 90°
• β: 91.264 ± 0.002°
• γ: 90°
• Cell volume: 2222.74 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections: 0.1639
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No