Information card for entry 4030303

Structure parameters

• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: O=C(N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Radical-Induced Metal and Solvent-Free Cross-Coupling Using TBAI-TBHP: Oxidative Amidation of Aldehydes and Alcohols with N-Chloramines via C-H Activation.
• Authors of publication: Achar, Tapas Kumar; Mal, Prasenjit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 666
• a: 5.7438 ± 0.0003 Å
• b: 18.2969 ± 0.001 Å
• c: 15.3844 ± 0.0008 Å
• α: 90°
• β: 90.528 ± 0.004°
• γ: 90°
• Cell volume: 1616.74 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No