Information card for entry 4115092

Structure parameters

• Formula: C18 H16 B Cl2 F3 O
• Calculated formula: C18 H16 B Cl2 F3 O
• SMILES: [B](F)(F)(F)[O]=C(C=C\c1ccccc1)\C=C\c1ccccc1.C(Cl)Cl
• Title of publication: Broad-Spectrum Enantioselective Diels-Alder Catalysis by Chiral, Cationic Oxazaborolidines
• Authors of publication: Do Hyun Ryu; Thomas W. Lee; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9992 - 9993
• a: 9.777 ± 0.0012 Å
• b: 10.1641 ± 0.0012 Å
• c: 11.5487 ± 0.0014 Å
• α: 112.035 ± 0.002°
• β: 93.937 ± 0.002°
• γ: 115.123 ± 0.002°
• Cell volume: 927 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No