Information card for entry 1558283

Structure parameters

• Formula: C24 H20 N2 O
• Calculated formula: C24 H20 N2 O
• SMILES: O=C1N(c2ccccc2[C@]21C=C[C@@H](Nc1ccccc1)c1ccccc21)C.O=C1N(c2ccccc2[C@@]21C=C[C@H](Nc1ccccc1)c1ccccc21)C
• Title of publication: Palladium-Catalyzed Dearomative 1,4-Difunctionalization of Naphthalenes
• Authors of publication: Yang, Ping; Zheng, Chao; Nie, Yu-Han; You, Shuli
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.8388 ± 0.0004 Å
• b: 11.4187 ± 0.0004 Å
• c: 13.7487 ± 0.0004 Å
• α: 90°
• β: 113.469 ± 0.001°
• γ: 90°
• Cell volume: 1848.85 ± 0.1 ų
• Cell temperature: 293 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No