Information card for entry 7129203

Structure parameters

• Formula: C11 H11 N O
• Calculated formula: C11 H11 N O
• SMILES: [nH]1cc(c2c1cc(cc2)C(=O)C)C
• Title of publication: Ir(iii)-Catalysed electrooxidative intramolecular dehydrogenative C–H/N–H coupling for the synthesis of N–H indoles
• Authors of publication: Kim, Youyoung; Kim, Dongwook; Chang, Sukbok
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 9.9622 ± 0.0009 Å
• b: 5.7301 ± 0.0004 Å
• c: 15.9848 ± 0.0013 Å
• α: 90°
• β: 106.083 ± 0.003°
• γ: 90°
• Cell volume: 876.77 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No