Information card for entry 7107993

Structure parameters

• Formula: C35 H30 Br N O2
• Calculated formula: C35 H30 Br N O2
• SMILES: Brc1ccc(CC(N2Cc3ccc4ccccc4c3c3c4ccccc4ccc3C2)(CC=C)C(=O)OC)cc1
• Title of publication: Efficient synthesis of optically active alpha-quaternary amino acids by highly diastereoselective [2,3]-rearrangement of allylic ammonium ylides
• Authors of publication: Ting-Shun Zhu; Ming-Hua Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7274
• a: 9.3964 ± 0.001 Å
• b: 11.12 ± 0.0012 Å
• c: 14.1931 ± 0.0016 Å
• α: 80.855 ± 0.002°
• β: 76.993 ± 0.002°
• γ: 80.832 ± 0.002°
• Cell volume: 1414.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No