Information card for entry 4103143

Structure parameters

• Formula: C26 H23 F12 N3 O2 S
• Calculated formula: C26 H23 F12 N3 O2 S
• Title of publication: Merging Nucleophilic and Hydrogen Bonding Catalysis: An Anion Binding Approach to the Kinetic Resolution of Propargylic Amines
• Authors of publication: Eric G. Klauber; Chandra Kanta De; Tejas K. Shah; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13624 - 13626
• a: 17.6713 ± 0.0007 Å
• b: 23.1701 ± 0.0009 Å
• c: 28.4113 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11632.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1346
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No