Information card for entry 4110936

Structure parameters

• Chemical name: N-(2-tert-Butylphenyl)-N-(4-nitrophenyl)propanamide
• Formula: C19 H22 N2 O3
• Calculated formula: C19 H22 N2 O3
• SMILES: C(=O)(CC)N(c1ccc(cc1)N(=O)=O)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: 8.427 ± 0.0004 Å
• b: 12.16 ± 0.0005 Å
• c: 16.837 ± 0.0007 Å
• α: 95.477 ± 0.002°
• β: 91.773 ± 0.002°
• γ: 94.758 ± 0.003°
• Cell volume: 1710.22 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No