Information card for entry 4110937

Structure parameters

• Chemical name: N-(2-tert-Butylphenyl)-N-phenylpropanamide
• Formula: C19 H23 N O
• Calculated formula: C19 H23 N O
• SMILES: C(=O)(CC)N(c1ccccc1)c1ccccc1C(C)(C)C
• Title of publication: Highly Enantioselective Synthesis of Atropisomeric Anilide Derivatives through Catalytic Asymmetric N-Arylation: Conformational Analysis and Application to Asymmetric Enolate Chemistry
• Authors of publication: Osamu Kitagawa; Masatoshi Yoshikawa; Hajime Tanabe; Tomofumi Morita; Masashi Takahashi; Yasuo Dobashi; Takeo Taguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12923 - 12931
• a: 7.149 ± 0.0003 Å
• b: 16.931 ± 0.0012 Å
• c: 13.2 ± 0.0009 Å
• α: 90°
• β: 98.887 ± 0.004°
• γ: 90°
• Cell volume: 1578.54 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No