Information card for entry 4513857

Structure parameters

• Formula: C29 H26 F3 N3 O6 S
• Calculated formula: C29 H26 F3 N3 O6 S
• SMILES: S(=O)(=O)(Oc1c(C2(NC(=O)OC(C)(C)C)c3ccccc3N(C2=O)Cc2ccccc2)ccc2c1[nH]cc2)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: 10.512 ± 0.005 Å
• b: 10.602 ± 0.005 Å
• c: 13.589 ± 0.005 Å
• α: 104.085 ± 0.005°
• β: 99.52 ± 0.005°
• γ: 91.757 ± 0.005°
• Cell volume: 1444.7 ± 1.1 ų
• Cell temperature: 250 ± 1 K
• Ambient diffraction temperature: 250 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No