Information card for entry 4513739

Structure parameters

• Formula: C25 H19 F N2 O2
• Calculated formula: C25 H19 F N2 O2
• SMILES: Fc1cc2c(N3[C@@H](c4c(CC3)cccc4)[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)cc1.Fc1cc2c(N3[C@H](c4c(CC3)cccc4)[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)cc1
• 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: 12.243 ± 0.0011 Å
• b: 7.246 ± 0.0015 Å
• c: 21.867 ± 0.0019 Å
• α: 90°
• β: 105.022 ± 0.002°
• γ: 90°
• Cell volume: 1873.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No