Information card for entry 4124152

Structure parameters

• Formula: C37 H51 N3 O4
• Calculated formula: C37 H51 N3 O4
• SMILES: O=C1N(C(=N[C@@]1([C@H](/C=C/C(=O)OC(C)(C)C)CCC)c1ccc(OC)cc1)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: 10.3317 ± 0.0003 Å
• b: 11.0488 ± 0.0003 Å
• c: 31.0607 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3545.67 ± 0.17 ų
• Cell temperature: 100 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: 0.052
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No