Information card for entry 7151144

Structure parameters

• Formula: C26 H34 N2 O3
• Calculated formula: C26 H34 N2 O3
• SMILES: N1([C@H](C(OC1=O)(C)C)C(C)C)C(=O)[C@H](CN(Cc1ccccc1)Cc1ccccc1)C
• 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: 14.118 ± 0.0003 Å
• b: 6.1198 ± 0.0002 Å
• c: 14.4072 ± 0.0004 Å
• α: 90°
• β: 108.441 ± 0.0011°
• γ: 90°
• Cell volume: 1180.85 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1739
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No