Information card for entry 7151146

Structure parameters

• Formula: C29 H40 N2 O4
• Calculated formula: C29 H40 N2 O4
• SMILES: N1([C@H](C(OC1=O)(C)C)C(C)C)C(=O)[C@H]([C@@H](C(C)C)O)CN(Cc1ccccc1)Cc1ccccc1
• Title of publication: Asymmetric synthesis of beta2-amino acids: 2-substituted-3-aminopropanoic acids from N-acryloyl SuperQuat derivatives.
• Authors of publication: Beddow, James E.; Davies, Stephen G.; Ling, Kenneth B.; Roberts, Paul M.; Russell, Angela J.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 17
• Pages of publication: 2812 - 2825
• a: 11.5661 ± 0.0002 Å
• b: 12.049 ± 0.0002 Å
• c: 20.5677 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2866.31 ± 0.09 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No