Information card for entry 1554394

Structure parameters

• Formula: C17 H13 F2 N O2
• Calculated formula: C17 H13 F2 N O2
• SMILES: FC(F)(c1nc2c(c3c1cccc3)cccc2)C(=O)OCC
• Title of publication: Halodifluoroacetates as formylation reagents for various amines via unprecedented quadruple cleavage
• Authors of publication: Ma, Xingxing; Deng, Shuilin; Song, Qiuling
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 3505
• a: 8.3324 ± 0.0007 Å
• b: 18.0049 ± 0.0015 Å
• c: 18.9382 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2841.2 ± 0.4 ų
• Cell temperature: 296.32 ± 0.1 K
• Ambient diffraction temperature: 296.32 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0611
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No