Information card for entry 4034100

Structure parameters

• Formula: C49 H34 N2 O
• Calculated formula: C49 H34 N2 O
• SMILES: O=C1c2c(c3c1cc(c1ccc(N(c4ccccc4)c4ccccc4)cc1)cc3)ccc(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c2
• Title of publication: Monodentate Transient Directing Group Assisted Pd-Catalyzed Direct Dehydrogenative Cross-Coupling of Benzaldehydes with Arenes toward 9-Fluorenones.
• Authors of publication: Wang, Yi-Feng; Xu, Wen-Gang; Sun, Bing; Yu, Qin-Qin; Li, Tuan-Jie; Zhang, Fang-Lin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 13104 - 13111
• a: 7.3457 ± 0.0001 Å
• b: 14.9098 ± 0.0001 Å
• c: 17.6269 ± 0.0002 Å
• α: 103.534 ± 0.001°
• β: 99.819 ± 0.001°
• γ: 102.03 ± 0.001°
• Cell volume: 1786.23 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No