Information card for entry 4124149

Structure parameters

• Formula: C34 H37 N O4
• Calculated formula: C34 H37 N O4
• SMILES: O=C1OC(=N[C@]1(Cc1ccccc1)[C@@H](CCC)/C=C/C(=O)OC(c1ccccc1)c1ccccc1)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: 15.8254 ± 0.0004 Å
• b: 6.0257 ± 0.0002 Å
• c: 16.6449 ± 0.0005 Å
• α: 90°
• β: 115.541 ± 0.0013°
• γ: 90°
• Cell volume: 1432.14 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0339
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No