Information card for entry 4131089

Structure parameters

• Formula: C23 H33 F N2 O3
• Calculated formula: C23 H33 F N2 O3
• SMILES: c1cc(ccc1[C@]1(CCCN1C(=O)[C@H](C(C=C)(C)C)NC(=O)OC(C)(C)C)C)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: 9.5124 ± 0.0006 Å
• b: 11.6095 ± 0.0007 Å
• c: 10.1757 ± 0.0006 Å
• α: 90°
• β: 97.068 ± 0.004°
• γ: 90°
• Cell volume: 1115.21 ± 0.12 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: 0.0295
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No