Information card for entry 1551956

Structure parameters

• Formula: C27 H24 N2 O2
• Calculated formula: C27 H24 N2 O2
• SMILES: O=C(Nc1cccc2cccnc12)CC(Cc1ccccc1)c1ccc(cc1)C(=O)C
• Title of publication: Three-Component Vicinal-Diarylation of Alkenes via Directed Transmetalation of Arylboronic Acids
• Authors of publication: Zhao, Dongbing; Zhang, Yun; Chen, Gong
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.452 ± 0.002 Å
• b: 5.5211 ± 0.0011 Å
• c: 37.598 ± 0.008 Å
• α: 90°
• β: 96.31 ± 0.03°
• γ: 90°
• Cell volume: 2156.5 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No