Information card for entry 1549594

Structure parameters

• Common name: 2'-((Hydroxy(isopropoxy)phosphoryl)oxy)-3-(2,4,6-tricyclohexylphenyl)-[1,1'-binaphthalen]-2-yl dihydrogen phosphate (R/S-Dimer)
• Formula: C47 H56 O8 P2
• Calculated formula: C47 H56 O8 P2
• SMILES: P(=O)(Oc1c(c2c(O[P](=O)(OC(C)C)O)ccc3c2cccc3)c2ccccc2cc1c1c(cc(cc1C1CCCCC1)C1CCCCC1)C1CCCCC1)(O)O
• 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: 12.7831 ± 0.0018 Å
• b: 14.6459 ± 0.0016 Å
• c: 14.8 ± 0.002 Å
• α: 116.231 ± 0.011°
• β: 101.896 ± 0.013°
• γ: 102.26 ± 0.02°
• Cell volume: 2282.2 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No