Information card for entry 1542600

Structure parameters

• Formula: C41 H32 N2 O
• Calculated formula: C41 H32 N2 O
• SMILES: C1(/C=Cc2c(C31C(=C(C(=C3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)cccc2)=N/C(=O)N(C)C
• Title of publication: Pd(II)-Catalyzed ortho-C-H Olefination/Dearomatization of N-Aryl Ureas: An Approach to Imine Derivatives.
• Authors of publication: Jiang, Pingping; Xu, Yongbao; Sun, Fuxing; Liu, Xufei; Li, Feng; Yu, Renfu; Li, Yang; Wang, Qifeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1426 - 1429
• a: 19.0371 ± 0.0013 Å
• b: 9.7457 ± 0.0007 Å
• c: 18.7726 ± 0.0012 Å
• α: 90°
• β: 114.993 ± 0.002°
• γ: 90°
• Cell volume: 3156.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1247
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No