Information card for entry 7228340

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O=C1O[C@H]([C@]2(C1=C(CCC2)C)C)c1cc(oc1)[C@@H](O)C
• 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: 12.0929 ± 0.0008 Å
• b: 7.6383 ± 0.0006 Å
• c: 16.1738 ± 0.0011 Å
• α: 90°
• β: 93.513 ± 0.006°
• γ: 90°
• Cell volume: 1491.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1473
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No