Information card for entry 4022637

Structure parameters

• Formula: C26 H45 N O3
• Calculated formula: C26 H45 N O3
• SMILES: O(C)C(=O)[C@H](C[C@@H](N(O)[C@@H](C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C.O(C)C(=O)[C@@H](C[C@H](N(O)[C@H](C)c1c(cc(cc1C(C)C)C(C)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: 10.859 ± 0.008 Å
• b: 24.85 ± 0.02 Å
• c: 10.985 ± 0.003 Å
• α: 90°
• β: 112.56 ± 0.04°
• γ: 90°
• Cell volume: 2737 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections: 1.979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.979
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No