Information card for entry 4131092

Structure parameters

• Formula: C17 H21 F6 N3 O2
• Calculated formula: C17 H21 F6 N3 O2
• SMILES: c1c(cc(cc1NC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(F)(F)F)C(F)(F)F
• Title of publication: Mechanism-Guided Development of a Highly Active Bis-thiourea Catalyst for Anion-Abstraction Catalysis.
• Authors of publication: Kennedy, C. Rose; Lehnherr, Dan; Rajapaksa, Naomi S.; Ford, David D.; Park, Yongho; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13525 - 13528
• a: 14.5322 ± 0.0004 Å
• b: 7.4157 ± 0.0002 Å
• c: 18.1873 ± 0.0005 Å
• α: 90°
• β: 102.484 ± 0.002°
• γ: 90°
• Cell volume: 1913.64 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No