Information card for entry 4104488

Structure parameters

• Formula: C21 H23 N O
• Calculated formula: C21 H23 N O
• SMILES: c12c(c(=O)c(c(n1c1ccccc1)CCCCC)C)cccc2
• 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: 15.276 ± 0.002 Å
• b: 9.5922 ± 0.0013 Å
• c: 24.512 ± 0.003 Å
• α: 90°
• β: 101.123 ± 0.002°
• γ: 90°
• Cell volume: 3524.3 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No