Information card for entry 4124150

Structure parameters

• Formula: C35 H39 N O5
• Calculated formula: C35 H39 N O5
• SMILES: O=C1OC(=N[C@@]1([C@@H](CCC)/C=C/C(=O)OCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1)C(C)(C)C
• Title of publication: Phosphine-Catalyzed Doubly Stereoconvergent γ-Additions of Racemic Heterocycles to Racemic Allenoates: The Catalytic Enantioselective Synthesis of Protected α,α-Disubstituted α-Amino Acid Derivatives.
• Authors of publication: Kalek, Marcin; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9438 - 9442
• a: 8.6834 ± 0.0004 Å
• b: 16.2787 ± 0.0007 Å
• c: 21.3864 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3023.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0375
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No