Information card for entry 4513855

Structure parameters

• Formula: C29 H26 F3 N3 O6 S
• Calculated formula: C29 H26 F3 N3 O6 S
• SMILES: S(=O)(=O)(Oc1c([C@]2(NC(=O)OC(C)(C)C)c3ccccc3N(C2=O)Cc2ccccc2)c2c([nH]cc2)cc1)C(F)(F)F
• Title of publication: Organocatalytic Enantioselective Friedel‒Crafts Aminoalkylation of Indoles in the Carbocyclic Ring
• Authors of publication: Montesinos-Magraner, Marc; Vila, Carlos; Rendón-Patiño, Alejandra; Blay, Gonzalo; Fernández, Isabel; Muñoz, M. Carmen; Pedro, José R.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2689
• a: 8.33 ± 0.0001 Å
• b: 21.758 ± 0.0003 Å
• c: 15.532 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2815.08 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No