Information card for entry 4026128

Structure parameters

• Formula: C20 H17 N O
• Calculated formula: C20 H17 N O
• SMILES: c1(c(ccc2ccccc12)c1ccccc1)N1C(=O)CCC1
• Title of publication: Pd(0)-Catalyzed [1,5]-Sigmatropic Hydrogen Shift of Propargylic Esters toward Substituent Naphthylamines
• Authors of publication: Shu-Chun Zhao; Xing-Zhong Shu; Ke-Gong Ji; An-Xi Zhou; Ting He; Xue-Yuan Liu; Yong-Min Liang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1941 - 1944
• a: 12.513 ± 0.0003 Å
• b: 12.6052 ± 0.0003 Å
• c: 19.5281 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3080.15 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No