Information card for entry 1543141

Structure parameters

• Formula: C52 H38 Cl2 F3 N2 O7 P S
• Calculated formula: C52 H38 Cl2 F3 N2 O7 P S
• SMILES: ClCCl.S(=O)(=O)([O-])C(F)(F)F.P1(=O)(Oc2c(c3ccc(c4ccccc4)cc3)cc3c(c2c2c(O1)c(cc1ccccc21)c1ccc(cc1)c1ccccc1)cccc3)Nc1[nH+]ccc(OC)c1
• Title of publication: Chiral Pyridinium Phosphoramide as a Dual Brønsted Acid Catalyst for Enantioselective Diels-Alder Reaction.
• Authors of publication: Nishikawa, Yasuhiro; Nakano, Saki; Tahira, Yuu; Terazawa, Kanako; Yamazaki, Ken; Kitamura, Chitoshi; Hara, Osamu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2004 - 2007
• a: 13.4369 ± 0.001 Å
• b: 13.7007 ± 0.0009 Å
• c: 15.474 ± 0.0011 Å
• α: 71.074 ± 0.005°
• β: 67.743 ± 0.005°
• γ: 66.374 ± 0.005°
• Cell volume: 2364.9 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No