Information card for entry 4021630

Structure parameters

• Common name: PYRENE AMINO ACID
• Chemical name: N-(1-pyrenyl)-2-aminobenzoic acid
• Formula: C26 H22 N2 O3
• Calculated formula: C26 H22 N2 O3
• SMILES: O=C(O)c1ccccc1Nc1ccc2ccc3cccc4ccc1c2c34.O=CN(C)C
• Title of publication: Regioselective Copper-Catalyzed Amination of Bromobenzoic Acids Using Aliphatic and Aromatic Amines
• Authors of publication: Christian Wolf; Shuanglong Liu; Xuefeng Mei; Adam T. August; Michael D. Casimir
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3270 - 3273
• a: 8.367 ± 0.005 Å
• b: 11.281 ± 0.007 Å
• c: 13.2 ± 0.005 Å
• α: 65.18 ± 0.04°
• β: 79.23 ± 0.04°
• γ: 69.25 ± 0.04°
• Cell volume: 1056.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No