Information card for entry 4513737

Structure parameters

• Formula: C18 H11 F5 N2 O2
• Calculated formula: C18 H11 F5 N2 O2
• SMILES: Fc1c(N2C(=O)[C@@H]3CN(c4c(cccc4)[C@@H]3C2=O)C)c(F)c(F)c(F)c1F.Fc1c(N2C(=O)[C@H]3CN(c4c(cccc4)[C@H]3C2=O)C)c(F)c(F)c(F)c1F
• Title of publication: Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C‒H Bond Functionalization
• Authors of publication: Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 451
• a: 11.342 ± 0.0014 Å
• b: 6.528 ± 0.0011 Å
• c: 21.294 ± 0.002 Å
• α: 90°
• β: 95.503 ± 0.002°
• γ: 90°
• Cell volume: 1569.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71079 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No