Information card for entry 7150297

Structure parameters

• Formula: C22 H30 Cl2 O9
• Calculated formula: C22 H30 Cl2 O9
• 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.ClCCl.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.ClCCl
• 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: 6.6987 ± 0.0003 Å
• b: 13.8444 ± 0.0007 Å
• c: 14.0583 ± 0.0007 Å
• α: 105.07 ± 0.002°
• β: 101.138 ± 0.003°
• γ: 95.648 ± 0.003°
• Cell volume: 1219.91 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No