Information card for entry 1545592

Structure parameters

• Formula: C26 H26 N2 O5 S
• Calculated formula: C26 H26 N2 O5 S
• SMILES: S(=O)(=O)(N1[C@@H]([C@H](N(c2ccccc2)C1=O)c1ccccc1)CC(=O)OCC)c1ccc(cc1)C
• Title of publication: Synthesis of Enantioenriched γ-Amino-α,β-unsaturated Esters Utilizing Palladium-Catalyzed Rearrangement of Allylic Carbamates for Direct Application to Formal [3 + 2] Cycloaddition
• Authors of publication: Kondoh, Azusa; Kamata, Yuji; Terada, Masahiro
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 12.2554 ± 0.0007 Å
• b: 15.2305 ± 0.0009 Å
• c: 13.7518 ± 0.0009 Å
• α: 90°
• β: 109.929 ± 0.008°
• γ: 90°
• Cell volume: 2413.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0513
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No