Information card for entry 4034101

Structure parameters

• Chemical name: 1
• Formula: C14 H9 Br O
• Calculated formula: C14 H9 Br O
• SMILES: Brc1cc2c(c3c(C2=O)cc(C)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: 7.6739 ± 0.0002 Å
• b: 3.9538 ± 0.0001 Å
• c: 36.2385 ± 0.001 Å
• α: 90°
• β: 92.626 ± 0.002°
• γ: 90°
• Cell volume: 1098.36 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0506
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No