Information card for entry 1543790

Structure parameters

• Formula: C56.5 H68.5 Cl2.5 F14 N7 O4
• Calculated formula: C56.5 H68.5 Cl2.5 F14 N7 O4
• SMILES: [Cl-].ClC(Cl)Cl.Fc1ccc(cc1)[C@@]1(N(CCC1)C(=O)[C@@H](NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C)C.Fc1ccc(cc1)[C@@]1(N(CCC1)C(=O)[C@@H](NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C)C.[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: 14.092 ± 0.002 Å
• b: 18.525 ± 0.003 Å
• c: 46.955 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12258 ± 3 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: 0.0461
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No