Information card for entry 1543789

Structure parameters

• Formula: C29 H36 F6 N3 O S
• Calculated formula: C29 H36 F6 N3 O S
• SMILES: S=C(N[C@H](C(=O)N1[C@@](c2ccccc2)(CCC1)C)C(C)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCCC
• 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: 19.631 ± 0.0019 Å
• b: 12.4696 ± 0.0012 Å
• c: 14.2862 ± 0.0014 Å
• α: 90°
• β: 122.586 ± 0.0014°
• γ: 90°
• Cell volume: 2946.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No