Information card for entry 1542599

Structure parameters

• Formula: C37 H30 N2 O
• Calculated formula: C37 H30 N2 O
• SMILES: C12(C(=N\C(=O)N(C)C)\C=CC=C1)C(=C(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 20.5458 ± 0.0011 Å
• b: 14.0737 ± 0.0007 Å
• c: 20.9813 ± 0.0011 Å
• α: 90°
• β: 108.671 ± 0.002°
• γ: 90°
• Cell volume: 5747.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1489
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No