Information card for entry 1504115

Structure parameters

• Formula: C29 H29 Cl2 N O5
• Calculated formula: C29 H29 Cl2 N O5
• SMILES: Clc1ccc(cc1)C(=O)OCC[C@H]1[C@H](CCN(C1)c1ccc(OC)cc1)COC(=O)c1ccc(Cl)cc1.Clc1ccc(cc1)C(=O)OCC[C@@H]1[C@@H](CCN(C1)c1ccc(OC)cc1)COC(=O)c1ccc(Cl)cc1
• Title of publication: Enantioselective copper-catalyzed reductive Michael cyclizations.
• Authors of publication: Oswald, Claire L.; Peterson, Justine A.; Lam, Hon Wai
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4504 - 4507
• a: 6.1649 ± 0.0002 Å
• b: 8.0908 ± 0.0003 Å
• c: 51.2892 ± 0.0016 Å
• α: 90°
• β: 92.662 ± 0.002°
• γ: 90°
• Cell volume: 2555.49 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.1343
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No