Information card for entry 4129693

Structure parameters

• Formula: C26 H32 N2 O2
• Calculated formula: C26 H32 N2 O2
• SMILES: O1CCN(CC1)C(=O)[C@@H]([C@@H](/N=C(\c1ccccc1)c1ccccc1)CC=C)C(C)C
• Title of publication: Asymmetric Synthesis of β-Amino Amides by Catalytic Enantioconvergent 2-Aza-Cope Rearrangement.
• Authors of publication: Goodman, C. Guy; Johnson, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 46
• Pages of publication: 14574 - 14577
• a: 8.4808 ± 0.0006 Å
• b: 24.6772 ± 0.0017 Å
• c: 10.9388 ± 0.0007 Å
• α: 90°
• β: 97.166 ± 0.004°
• γ: 90°
• Cell volume: 2271.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.06
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No