Information card for entry 7129835

Structure parameters

• Formula: C33 H33 F3 O4
• Calculated formula: C33 H33 F3 O4
• SMILES: Oc1c(cc(cc1C(C)(C)C)C1=C(C(=O)c2c1cc(cc2)C(F)(F)F)c1ccc(C(=O)OCC)cc1)C(C)(C)C
• Title of publication: Transition-metal-free approaches to 2,3-diarylated indenones from 2-alkynylbenzaldehydes and phenols with tunable selectivity.
• Authors of publication: Yao, Tuanli; Zhao, Shuaijing; Liu, Tao; Wu, Yuting; Ma, Yanhui; Li, Tao; Qin, Xiangyang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 29
• Pages of publication: 4592 - 4595
• a: 9.1533 ± 0.0013 Å
• b: 12.2143 ± 0.0016 Å
• c: 13.953 ± 0.002 Å
• α: 96.106 ± 0.005°
• β: 106.461 ± 0.005°
• γ: 90.549 ± 0.005°
• Cell volume: 1486.2 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.218
• Residual factor for significantly intense reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.2789
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No