Information card for entry 4114160

Structure parameters

• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: O(C(=O)[C@@]1(N(C(=O)C[C@@H]1c1ccccc1)Cc1ccccc1)C#N)CC.O(C(=O)[C@]1(N(C(=O)C[C@H]1c1ccccc1)Cc1ccccc1)C#N)CC
• Title of publication: Enantioselective Michael Additions to α,β-Unsaturated Imides Catalyzed by a Salen-Al Complex
• Authors of publication: Mark S. Taylor; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11204 - 11205
• a: 11.3859 ± 0.0013 Å
• b: 9.2569 ± 0.0013 Å
• c: 17.701 ± 0.003 Å
• α: 90°
• β: 102.626 ± 0.002°
• γ: 90°
• Cell volume: 1820.5 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No