Information card for entry 4130094

Structure parameters

• Formula: C18 H22 F5 N O3
• Calculated formula: C18 H22 F5 N O3
• SMILES: C1CC[C@@H]([C@@](c2ccccc2)(C(C(F)(F)F)(F)F)O)N1C(=O)OC(C)(C)C
• Title of publication: Cationic Chiral Fluorinated Oxazaborolidines. More Potent, Second-Generation Catalysts for Highly Enantioselective Cycloaddition Reactions.
• Authors of publication: Mahender Reddy, Karla; Bhimireddy, Eswar; Thirupathi, Barla; Breitler, Simon; Yu, Shunming; Corey, E. J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2443 - 2453
• a: 9.8252 ± 0.0001 Å
• b: 9.8252 ± 0.0001 Å
• c: 34.0247 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2844.51 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No