Information card for entry 1543788

Structure parameters

• Formula: C16 H22 F N O2
• Calculated formula: C16 H22 F N O2
• SMILES: C1CC[C@@](c2ccc(cc2)F)(C)N1C(=O)OC(C)(C)C
• Title of publication: Conformational Control of Chiral Amido-Thiourea Catalysts Enables Improved Activity and Enantioselectivity.
• Authors of publication: Lehnherr, Dan; Ford, David D.; Bendelsmith, Andrew J.; Kennedy, C. Rose; Jacobsen, Eric N.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3214 - 3217
• a: 6.3738 ± 0.0004 Å
• b: 10.3067 ± 0.0007 Å
• c: 22.7482 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.39 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No