Information card for entry 1543791

Structure parameters

• Formula: C56 H68 Cl F14 N7 O2 S2
• Calculated formula: C56.0005 H68 Cl F14.0015 N7 O2 S2
• 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: 9.7657 ± 0.0013 Å
• b: 12.7259 ± 0.0016 Å
• c: 26.975 ± 0.003 Å
• α: 86.183 ± 0.007°
• β: 83.556 ± 0.007°
• γ: 70.327 ± 0.007°
• Cell volume: 3135.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No