Information card for entry 4126084

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: n1(cc(c2ccccc12)c1c(cccc1C)C)C(=O)C
• Title of publication: Ruthenium-Catalyzed Cycloisomerization of 2-Alkynylanilides: Synthesis of 3-Substituted Indoles by 1,2-Carbon Migration.
• Authors of publication: Watanabe, Takuma; Mutoh, Yuichiro; Saito, Shinichi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.0059 ± 0.0013 Å
• b: 12.0835 ± 0.0013 Å
• c: 19.337 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2805.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No