Information card for entry 4124151

Structure parameters

• Formula: C36 H49 N3 O3
• Calculated formula: C36 H49 N3 O3
• SMILES: O=C1N(C(=N[C@]1(c1ccccc1)[C@@H](CCC)/C=C/C(=O)OC(C)(C)C)N1CCCC1)c1c(cccc1C(C)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: 11.3063 ± 0.0004 Å
• b: 17.1064 ± 0.0006 Å
• c: 17.5636 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0379
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No