Information card for entry 7160376

Structure parameters

• Formula: C13 H11 F2 N O4
• Calculated formula: C13 H11 F2 N O4
• Title of publication: Synthesis of selected plant metabolites of icafolin-methyl <i>via</i> the formation of a spirocyclic nitronate.
• Authors of publication: Schulz, Göran; Maletz, Julia; Janisch, Pascal; Moczarski, Stefan; Ostrovskyi, Dmytro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 11
• Pages of publication: 2726 - 2730
• a: 5.8796 ± 0.0008 Å
• b: 6.5729 ± 0.0009 Å
• c: 8.5183 ± 0.0011 Å
• α: 84.671 ± 0.005°
• β: 79.616 ± 0.007°
• γ: 73.035 ± 0.005°
• Cell volume: 309.43 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No