Information card for entry 4034099

Structure parameters

• Formula: C19 H10 Cl2 O
• Calculated formula: C19 H10 Cl2 O
• SMILES: Clc1c(Cl)c2c(c3c(C2=O)cc(c2ccccc2)cc3)cc1
• 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: 7.0781 ± 0.0001 Å
• b: 7.4819 ± 0.0001 Å
• c: 27.9855 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1482.05 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No