Information card for entry 4104489

Structure parameters

• Formula: C20 H21 N O
• Calculated formula: C20 H21 N O
• SMILES: n1(c2c(c(=O)c(c1C)C(C)(C)C)cccc2)c1ccccc1
• Title of publication: Nickel-Catalyzed Decarboxylative Carboamination of Alkynes with Isatoic Anhydrides
• Authors of publication: Yasufumi Yoshino; Takuya Kurahashi; Seijiro Matsubara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7494 - 7495
• a: 13.78 ± 0.002 Å
• b: 10.9493 ± 0.0019 Å
• c: 11.0724 ± 0.0019 Å
• α: 90°
• β: 102.445 ± 0.003°
• γ: 90°
• Cell volume: 1631.4 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No