Information card for entry 4513738

Structure parameters

• Formula: C21 H21 N3
• Calculated formula: C21 H21 N3
• SMILES: N1(c2c(cc(cc2)C(C)C)C(C(C1)c1ccccc1)(C#N)C#N)C
• 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: 7.784 ± 0.005 Å
• b: 10.507 ± 0.003 Å
• c: 11.117 ± 0.003 Å
• α: 106.154 ± 0.005°
• β: 96.466 ± 0.008°
• γ: 97.82 ± 0.02°
• Cell volume: 854.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7109 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No