Information card for entry 7152656

Structure parameters

• Formula: C10 H10 F5 N O4
• Calculated formula: C10 H10 F5 N O4
• SMILES: O=C(C(NC=O)=C/C=C(\O)C(F)(F)C(F)(F)F)OCC
• Title of publication: Reactions of β-alkoxyvinyl polyfluoroalkyl ketones with ethyl isocyanoacetate and its use for the synthesis of new polyfluoroalkyl pyrroles and pyrrolidines.
• Authors of publication: Kondratov, Ivan S.; Dolovanyuk, Violetta G.; Tolmachova, Nataliya A.; Gerus, Igor I.; Bergander, Klaus; Fröhlich, Roland; Haufe, Günter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8778 - 8785
• a: 6.4262 ± 0.0003 Å
• b: 9.951 ± 0.0003 Å
• c: 10.4639 ± 0.0004 Å
• α: 73.787 ± 0.002°
• β: 86.704 ± 0.002°
• γ: 75.894 ± 0.002°
• Cell volume: 623.11 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No