Information card for entry 4516993

Structure parameters

• Formula: C15 H8 Br N O
• Calculated formula: C15 H8 Br N O
• SMILES: Brc1ccc2n3c(cc2c1)C(=O)c1c3cccc1
• Title of publication: Concise and Efficient Synthesis of Indole-Indolone Scaffolds through MeOTf-Induced Annulation of <i>N</i>-(2-Cyanoaryl)indoles.
• Authors of publication: Zou, Song; Liu, Yu; Xi, Chanjuan
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 20
• Pages of publication: 18734 - 18740
• a: 7.3045 ± 0.0003 Å
• b: 7.6279 ± 0.0004 Å
• c: 11.8666 ± 0.0004 Å
• α: 78.431 ± 0.004°
• β: 87.969 ± 0.003°
• γ: 62.9 ± 0.005°
• Cell volume: 575.45 ± 0.05 ų
• Cell temperature: 109.99 ± 0.1 K
• Ambient diffraction temperature: 109.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No