Information card for entry 4513740

Structure parameters

• Formula: C18 H15 Br N2 O2
• Calculated formula: C18 H15 Br N2 O2
• SMILES: Brc1cc2c(N(C[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)C)cc1.Brc1cc2c(N(C[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)C)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: 10.221 ± 0.0009 Å
• b: 6.258 ± 0.001 Å
• c: 24.249 ± 0.002 Å
• α: 90°
• β: 97.531 ± 0.001°
• γ: 90°
• Cell volume: 1537.7 ± 0.3 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: 0.0471
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No