Information card for entry 4029879

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: O=C(Nc1ccccc1)N(c1ccccc1)c1cc(cc(c1)C)C
• Title of publication: Copper-Catalyzed One-Pot Synthesis of Unsymmetrical Arylurea Derivatives via Tandem Reaction of Diaryliodonium Salts with N-Arylcyanamide.
• Authors of publication: Li, Pengfei; Cheng, Guolin; Zhang, Hong; Xu, Xianxiang; Gao, Jingyuan; Cui, Xiuling
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8156 - 8162
• a: 10.1979 ± 0.0003 Å
• b: 15.8821 ± 0.0004 Å
• c: 21.6227 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3502.1 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No