Information card for entry 7150294

Structure parameters

• Formula: C21 H27 N O9
• Calculated formula: C21 H27 N O9
• SMILES: O=C1O[C@@](OC)([C@@](O[C@H]1[C@H]1[C@@H](C(=O)OCC1)[C@@H](CN(=O)=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: 6.4142 ± 0.0004 Å
• b: 13.0225 ± 0.0013 Å
• c: 12.6626 ± 0.0012 Å
• α: 90°
• β: 91.031 ± 0.005°
• γ: 90°
• Cell volume: 1057.52 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No