Information card for entry 1507885

Structure parameters

• Formula: C22 H21 N O2
• Calculated formula: C22 H21 N O2
• SMILES: N(Cc1ccccc1)c1c(c(cc(c1)C)c1ccccc1)C(=O)OC
• Title of publication: Cu(OAc)2/TFA-promoted formal [3 + 3] cycloaddition/oxidation of enamines and enones for synthesis of multisubstituted aromatic amines.
• Authors of publication: Li, Liang; Zhao, Mi-Na; Ren, Zhi-Hui; Li, Jian-Li; Guan, Zheng-Hui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3506 - 3509
• a: 5.8417 ± 0.0009 Å
• b: 20.184 ± 0.003 Å
• c: 15.487 ± 0.002 Å
• α: 90°
• β: 91.785 ± 0.003°
• γ: 90°
• Cell volume: 1825.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0835
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No