Information card for entry 1556257

Structure parameters

• Formula: C17 H12 N2 O4
• Calculated formula: C17 H12 N2 O4
• SMILES: c1c(c2c(cccc2)n1C)C(=O)C(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Direct regioselective oxidative cross-coupling of indoles with methyl ketones: a novel route to C3-dicarbonylation of indoles.
• Authors of publication: Gao, Qinghe; Zhang, Jingjing; Wu, Xia; Liu, Shan; Wu, Anxin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 134 - 137
• a: 13.389 ± 0.003 Å
• b: 7.794 ± 0.0019 Å
• c: 13.881 ± 0.003 Å
• α: 90°
• β: 90.579 ± 0.004°
• γ: 90°
• Cell volume: 1448.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No