Information card for entry 4021360

Structure parameters

• Common name: N-(3-tert-butylphenyl)anthranilic acid
• Chemical name: N-(3-tert-butylphenyl)anthranilic acid
• Formula: C17 H19 N O2
• Calculated formula: C17 H19 N O2
• SMILES: N(c1c(cccc1)C(=O)O)c1cc(ccc1)C(C)(C)C
• Title of publication: Regioselective Copper-Catalyzed Amination of Chlorobenzoic Acids: Synthesis and Solid-State Structures of N-Aryl Anthranilic Acid Derivatives
• Authors of publication: Xuefeng Mei; Adam T. August; Christian Wolf
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 142 - 149
• a: 10.9634 ± 0.0007 Å
• b: 11.7048 ± 0.0007 Å
• c: 22.9688 ± 0.0014 Å
• α: 88.899 ± 0.001°
• β: 89.097 ± 0.001°
• γ: 82.005 ± 0.001°
• Cell volume: 2918 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No