Information card for entry 4034102

Structure parameters

• Common name: nagib01
• Chemical name: nagib01
• Formula: C12 H12 F3 N O3 S
• Calculated formula: C12 H12 F3 N O3 S
• SMILES: c12ccc(cc1[C@@]1(C(F)(F)F)N([C@@H](CO1)C)S2(=O)=O)C.c12ccc(cc1[C@]1(C(F)(F)F)N([C@H](CO1)C)S2(=O)=O)C
• Title of publication: Development of an Imine Chaperone for Selective C-H Functionalization of Alcohols via Radical Relay.
• Authors of publication: Nakafuku, Kohki M.; Twumasi, Raymond K.; Vanitcha, Avassaya; Wappes, Ethan A.; Namitharan, Kayambu; Bekkaye, Mathieu; Nagib, David A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 13065 - 13072
• a: 7.8786 ± 0.0009 Å
• b: 10.9544 ± 0.0013 Å
• c: 29.561 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No