Information card for entry 4034549

Structure parameters

• Formula: C17 H12 F N O3
• Calculated formula: C17 H12 F N O3
• SMILES: c1ccccc1C(=O)c1cc(COc2ccc(cc2)F)on1
• Title of publication: Harnessing the TEMPO-Catalyzed Aerobic Oxidation for Machetti-De Sarlo Reaction toward Sustainable Synthesis of Isoxazole Libraries.
• Authors of publication: Vadivelu, Murugan; Sampath, Sugirdha; Muthu, Kesavan; Karthikeyan, Kesavan; Praveen, Chandrasekar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13636 - 13645
• a: 33.097 ± 0.003 Å
• b: 12.1277 ± 0.0012 Å
• c: 7.263 ± 0.0007 Å
• α: 90°
• β: 101.451 ± 0.006°
• γ: 90°
• Cell volume: 2857.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No