Information card for entry 1554405

Structure parameters

• Formula: C28 H24 O5
• Calculated formula: C28 H24 O5
• SMILES: Oc1c(c2ccc(OC)cc2)cc(c2ccc(OC)cc2)c(c2ccc(OC)cc2)c1C=O
• Title of publication: Rh(iii)-Catalyzed regioselective C–H [4 + 2] C-annulation of vinyl enaminones with alkynes to form polysubstituted salicylaldehydes
• Authors of publication: Zhao, Yinsong; Zheng, Qinze; Yu, Chuangui; Liu, Zheng; Wang, Deping; You, Jingsong; Gao, Ge
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 2875
• a: 9.5523 ± 0.0004 Å
• b: 9.8572 ± 0.0003 Å
• c: 23.9209 ± 0.0009 Å
• α: 90°
• β: 99.141 ± 0.004°
• γ: 90°
• Cell volume: 2223.76 ± 0.14 ų
• Cell temperature: 296.83 ± 0.1 K
• Ambient diffraction temperature: 296.83 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No