Information card for entry 4108514

Structure parameters

• Formula: C16 H14 F9 N2 O Sb
• Calculated formula: C16 H14 F9 N2 O Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].FC(F)(F)c1c[n+]2c(N([C@@H](C2)c2ccccc2)C(=O)C)cc1
• Title of publication: Origin of Enantioselectivity in CF3-PIP-Catalyzed Kinetic Resolution of Secondary Benzylic Alcohols
• Authors of publication: Ximin Li; Peng Liu; K. N. Houk; Vladimir B. Birman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13836 - 13837
• a: 9.18 ± 0.001 Å
• b: 12.581 ± 0.0014 Å
• c: 16.5854 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No