Information card for entry 4514316

Structure parameters

• Common name: (R)-Ar2-BINSA calcium(II) salt
• Formula: C60 H48 Ca O10 S2
• Calculated formula: C60 H48 Ca O10 S2
• SMILES: [S]12(O[Ca](OS(=O)(=O)c3c(c4c1c(cc1c4cccc1)c1cc(c4ccccc4)cc(c4ccccc4)c1)c1c(cc3c3cc(cc(c4ccccc4)c3)c3ccccc3)cccc1)([O]=2)([OH]C)([OH]C)([OH]C)[OH]C)=O
• 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: 15.348 ± 0.007 Å
• b: 11.244 ± 0.004 Å
• c: 17.721 ± 0.007 Å
• α: 90°
• β: 102.716 ± 0.009°
• γ: 90°
• Cell volume: 2983 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No