Information card for entry 4514315

Structure parameters

• Common name: (R)-N-(1-(1-benzyl-1H-indol-3-yl)-1-phenylethyl) -4-methylbenzenesulfonamide
• Formula: C30 H28 N2 O2 S
• Calculated formula: C30 H28 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@](c1c2c(cccc2)n(c1)Cc1ccccc1)(c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Enantioselective Aza-Friedel‒Crafts Reaction of Indoles with Ketimines Catalyzed by Chiral Potassium Binaphthyldisulfonates
• Authors of publication: Hatano, Manabu; Mochizuki, Takuya; Nishikawa, Keisuke; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 349
• a: 9.528 ± 0.003 Å
• b: 10.803 ± 0.003 Å
• c: 12.452 ± 0.003 Å
• α: 94.682 ± 0.005°
• β: 100.658 ± 0.005°
• γ: 98.889 ± 0.005°
• Cell volume: 1236.4 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No