Information card for entry 7112049

Structure parameters

• Formula: C17 H12 Br N O
• Calculated formula: C17 H12 Br N O
• SMILES: Brc1c2c(cccc2)n2c1C(=O)C[C@H]2c1ccccc1
• Title of publication: Enantioselective hydroacylation of N-vinylindole-2-carboxaldehydes
• Authors of publication: Avipsa Ghosh; Levi M. Stanley
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2765
• a: 5.1024 ± 0.0005 Å
• b: 12.3099 ± 0.0012 Å
• c: 22.118 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No