Information card for entry 4022635

Structure parameters

• Formula: C27 H47 N O3
• Calculated formula: C27 H47 N O3
• SMILES: ON([C@H](CCC(=O)OCC)CC(C)C)[C@@H](C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.ON([C@@H](CCC(=O)OCC)CC(C)C)[C@H](C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: 1-(2,4,6-Triisopropylphenyl)ethylamine: A New Chiral Auxiliary for the Asymmetric Synthesis of γ-Amino Acid Derivatives
• Authors of publication: Pascale Cividino; Sandrine Py; Philippe Delair; Andrew E. Greene
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 485 - 493
• a: 11.4084 ± 0.0009 Å
• b: 13.9228 ± 0.0004 Å
• c: 18.075 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2870.9 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections: 1.887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.887
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No