Information card for entry 1549593

Structure parameters

• Common name: (R)-3,3'-Di([1,1':3',1''-terphenyl]-5'-yl)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diyl bis(dihydrogen phosphate) pyridinium salt
• Formula: C67 H60 Cl2 N2 O8 P2
• Calculated formula: C67 H60 Cl2 N2 O8 P2
• SMILES: P(=O)(Oc1c(c2c(cc1c1cc(c3ccccc3)cc(c1)c1ccccc1)CCCC2)c1c(OP(=O)([O-])O)c(cc2c1CCCC2)c1cc(cc(c2ccccc2)c1)c1ccccc1)([O-])O.ClCCl.[nH+]1ccccc1.[nH+]1ccccc1
• Title of publication: Enantioselective aza-Friedel-Crafts reaction of furan with α-ketimino esters induced by a conjugated double hydrogen bond network of chiral bis(phosphoric acid) catalysts.
• Authors of publication: Hatano, Manabu; Okamoto, Haruka; Kawakami, Taro; Toh, Kohei; Nakatsuji, Hidefumi; Sakakura, Akira; Ishihara, Kazuaki
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 30
• Pages of publication: 6361 - 6367
• a: 11.4778 ± 0.0015 Å
• b: 13.6448 ± 0.0018 Å
• c: 36.849 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5771 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No