Information card for entry 1547127

Structure parameters

• Formula: C64 H41 F12 N7 O10
• Calculated formula: C64 H37 F12 N7 O10
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#Cc1c2OCC(=O)Nc3nc(NC(=O)c4cc(N(=O)=O)cc(c4)C(=O)Nc4nc(NC(=O)COc5c(c2c2c(c1)cccc2)c1c(cc5C#Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cccc1)ccc4)ccc3.OC.OC
• Title of publication: Chiral Macrocyclic Organocatalysts for Kinetic Resolution of Disubstituted Epoxides with Carbon Dioxide.
• Authors of publication: Ema, Tadashi; Yokoyama, Maki; Watanabe, Sagiri; Sasaki, Sota; Ota, Hiromi; Takaishi, Kazuto
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4070 - 4073
• a: 14.396 ± 0.002 Å
• b: 14.396 ± 0.002 Å
• c: 68.44 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14184 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 91
• Hermann-Mauguin space group symbol: P 41 2 2
• Hall space group symbol: P 4w 2c
• Residual factor for all reflections: 0.1606
• Residual factor for significantly intense reflections: 0.1474
• Weighted residual factors for significantly intense reflections: 0.3265
• Weighted residual factors for all reflections included in the refinement: 0.3382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No