Information card for entry 4126083

Structure parameters

• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: n1(cc(c2cc(ccc12)OC)c1ccccc1)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: 10.5326 ± 0.0016 Å
• b: 10.9014 ± 0.0016 Å
• c: 12.8169 ± 0.0019 Å
• α: 90°
• β: 114.097 ± 0.002°
• γ: 90°
• Cell volume: 1343.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No