Information card for entry 7226816

Structure parameters

• Formula: C13 H14 F N O3
• Calculated formula: C13 H14 F N O3
• SMILES: c1(ccc2c(c1)C1(C(=O)N2C)COC(C)(C)O1)F
• Title of publication: Scandium triflate-catalyzed selective ring opening and rearrangement reaction of spiro-epoxyoxindole and carbonyl compound
• Authors of publication: Li, Jian; Jiang, Hui; Jie, Haohua
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.209 ± 0.007 Å
• b: 8.898 ± 0.007 Å
• c: 15.07 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.9 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0324
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No