Information card for entry 7228339

Structure parameters

• Formula: C23 H22 F N O5
• Calculated formula: C23 H22 F N O5
• SMILES: O=C(O/N=C(/c1occc1[C@@H]1OC(=O)C2=C(CCC[C@@]12C)C)C)c1ccc(F)cc1
• Title of publication: Semisynthesis of esters and oxime esters/sulfonates from furyl-ring-based acetylation derivatives of fraxinellone as insecticidal agents
• Authors of publication: Guo, Yong; Yang, Ruige; Xu, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 45
• Pages of publication: 28009
• a: 5.7078 ± 0.0004 Å
• b: 17.242 ± 0.0012 Å
• c: 21.441 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2110.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1856
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No