Information card for entry 7154413

Structure parameters

• Formula: C23 H22 Cl N O5
• Calculated formula: C23 H22 Cl N O5
• SMILES: c1(ccc(cc1)[C@@H]1CC[C@@]2([C@@H]([C@H](C(=O)N12)C(=O)OC)c1ccccc1)C(=O)OC)Cl
• Title of publication: Cu(i)/TF-BiphamPhos-catalyzed asymmetric Michael addition of cyclic ketimino esters to alkylidene malonates.
• Authors of publication: Xue, Zhi-Yong; Song, Zhi-Min; Wang, Chun-Jiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5460 - 5466
• a: 9.807 ± 0.005 Å
• b: 22.782 ± 0.011 Å
• c: 10.81 ± 0.005 Å
• α: 90°
• β: 114.359 ± 0.007°
• γ: 90°
• Cell volume: 2200.2 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1441
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No