Information card for entry 7150296

Structure parameters

• Formula: C32 H32 O8
• Calculated formula: C32 H32 O8
• SMILES: O=C1O[C@@](OC)([C@@](O[C@H]1[C@H]1[C@@H](C(=O)Oc2c1cccc2)[C@H](CC(=O)c1ccccc1)c1ccccc1)(OC)C)C.O=C1O[C@](OC)([C@](O[C@@H]1[C@@H]1[C@H](C(=O)Oc2c1cccc2)[C@@H](CC(=O)c1ccccc1)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: 12.0281 ± 0.0006 Å
• b: 17.769 ± 0.0009 Å
• c: 14.0771 ± 0.0005 Å
• α: 90°
• β: 114.804 ± 0.003°
• γ: 90°
• Cell volume: 2731.1 ± 0.2 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: 0.079
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No