Information card for entry 4031971

Structure parameters

• Formula: C17 H15 Br N2 O2
• Calculated formula: C17 H15 Br N2 O2
• SMILES: [nH]1c(c(c2ccccc12)C)[C@@H](CN(=O)=O)c1ccc(cc1)Br
• Title of publication: Enantioselective Friedel-Crafts Alkylation Reactions of 3-Substituted Indoles with Electron-Deficient Alkenes.
• Authors of publication: Weng, Jian-Quan; Fan, Ren-Jie; Deng, Qiao-Man; Liu, Ren-Rong; Gao, Jian-Rong; Jia, Yi-Xia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 3023 - 3030
• a: 9.6284 ± 0.00013 Å
• b: 9.6284 ± 0.00013 Å
• c: 34.587 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3206.43 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No