Information card for entry 1555292

Structure parameters

• Formula: C17 H13 F3 O2
• Calculated formula: C18 H13 F3 O2
• SMILES: o1c(c2ccccc2OC)ccc1c1cc(ccc1)C(F)(F)F
• Title of publication: Ruthenium(ii)-catalyzed chemoselective deacylative annulation of 1,3-diones with sulfoxonium ylides via C‒C bond activation
• Authors of publication: Wen, Si; Lv, Weiwei; Ba, Dan; Liu, Jing; Cheng, Guolin
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 39
• Pages of publication: 9104
• a: 9.501 ± 0.003 Å
• b: 16.731 ± 0.005 Å
• c: 9.633 ± 0.002 Å
• α: 90°
• β: 99.37 ± 0.03°
• γ: 90°
• Cell volume: 1510.8 ± 0.7 ų
• Cell temperature: 295.5 ± 0.2 K
• Ambient diffraction temperature: 295.5 ± 0.2 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: 0.1319
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No