Information card for entry 1546216

Structure parameters

• Formula: C12 H8 F3 N O3
• Calculated formula: C12 H8 F3 N O3
• SMILES: FC(F)(F)COC(=O)C1=C(N)c2ccccc2C1=O
• Title of publication: Synthesis of Functionalized Indenones via Rh-Catalyzed C-H Activation Cascade Reaction.
• Authors of publication: Lv, Ningning; Chen, Zhengkai; Liu, Yue; Liu, Zhanxiang; Zhang, Yuhong
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2588 - 2591
• a: 18.3137 ± 0.0012 Å
• b: 12.486 ± 0.0007 Å
• c: 4.8092 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1099.7 ± 0.13 ų
• Cell temperature: 175.3 K
• Ambient diffraction temperature: 175.3 K
• Number of distinct elements: 5
• 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: 0.0586
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No