Information card for entry 4034202

Structure parameters

• Common name: Propanona
• Chemical name: '(Z)-1,1,1-trifluoro-3-(4-(5-trifluorometil)furan-3-il)-1,4-diazocan-2-ilideno)p
• Formula: C14 H14 F6 N2 O2
• Calculated formula: C14 H14 F6 N2 O2
• SMILES: FC(F)(F)c1occ(N2CC(=C\C(=O)C(F)(F)F)\NCCCC2)c1
• Title of publication: Synthesis of <i>N</i>-Pyrrolyl(furanyl)-Substituted Piperazines, 1,4-Dizepanes, and 1,4-Diazocanes.
• Authors of publication: Mittersteiner, Mateus; Andrade, Valquiria P.; Zachow, Lucimara L.; Frizzo, Clarissa P.; Bonacorso, Helio G.; Martins, Marcos A. P.; Zanatta, Nilo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8976 - 8983
• a: 10.1554 ± 0.0004 Å
• b: 5.0593 ± 0.0002 Å
• c: 29.8899 ± 0.0012 Å
• α: 90°
• β: 94.423 ± 0.002°
• γ: 90°
• Cell volume: 1531.15 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No