Information card for entry 1543792

Structure parameters

• Formula: C31 H41 Cl4 F7 N4 O2
• Calculated formula: C31 H41 Cl4 F7 N4 O2
• SMILES: [Cl-].ClC(Cl)Cl.FC(F)(F)c1cc(NC(=O)N[C@H](C(=O)N2[C@@](c3ccc(F)cc3)(CCC2)C)C(C)(C)C)cc(c1)C(F)(F)F.[N+](C)(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: 9.2304 ± 0.0008 Å
• b: 13.9651 ± 0.0013 Å
• c: 28.899 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3725.2 ± 0.5 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: 0.0489
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No