Information card for entry 1514207

Structure parameters

• Formula: C31 H31 N O3
• Calculated formula: C31 H31 N O3
• SMILES: [C@@](c1cc2ccccc2cc1)(C/C=C/c1ccccc1)(C(=O)OC)N(c1ccc(cc1)OC)CC
• Title of publication: Asymmetric Synthesis of α-Allyl-α-Aryl α-Amino Acids by Tandem Alkylation/π-Allylation of α-Iminoesters.
• Authors of publication: Curto, John M; Dickstein, Joshua S; Berritt, Simon; Kozlowski, Marisa C
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1948 - 1951
• a: 9.1082 ± 0.0008 Å
• b: 9.9885 ± 0.0008 Å
• c: 27.957 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2543.5 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0232
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No