Information card for entry 4513736

Structure parameters

• Formula: C23 H20 N2 O
• Calculated formula: C23 H20 N2 O
• SMILES: O=C1N(C2N(c3c1cccc3)CCc1c2cccc1)Cc1ccccc1
• 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: 12.864 ± 0.001 Å
• b: 9.812 ± 0.001 Å
• c: 13.652 ± 0.0009 Å
• α: 90°
• β: 92.938 ± 0.002°
• γ: 90°
• Cell volume: 1720.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No