Information card for entry 1547091

Structure parameters

• Common name: 3-alkylated indole
• Chemical name: (S)-2-(2-methyl-1H-indol-3-yl)-1,4-diphenylbutane-1,4-dione
• Formula: C25 H21 N O2
• Calculated formula: C25 H21 N O2
• SMILES: O=C([C@H](c1c2c([nH]c1C)cccc2)CC(=O)c1ccccc1)c1ccccc1
• Title of publication: Fiaud's Acid: A Brønsted Acid Catalyst for Enantioselective Friedel-Crafts Alkylation of Indoles with 2-Alkene-1,4-diones.
• Authors of publication: Chatterjee, Sourav; Hintermann, Lukas; Mandal, Madhumita; Achari, Anushree; Gupta, Sreya; Jaisankar, Parasuraman
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3426 - 3429
• a: 12.2212 ± 0.0012 Å
• b: 13.1633 ± 0.0013 Å
• c: 12.165 ± 0.0011 Å
• α: 90°
• β: 89.91 ± 0.005°
• γ: 90°
• Cell volume: 1957 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No