Information card for entry 7150301

Structure parameters

• Formula: C16 H21 N O7
• Calculated formula: C16 H21 N O7
• SMILES: O=C1O[C@@](OC)([C@@](O[C@H]1[C@@H](CN(=O)=O)c1ccccc1)(OC)C)C.O=C1O[C@](OC)([C@](O[C@@H]1[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: 19.0707 ± 0.0007 Å
• b: 13.0777 ± 0.0003 Å
• c: 27.3853 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6829.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections: 0.1867
• Weighted residual factors for significantly intense reflections: 0.1189
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No