Information card for entry 1571926

Structure parameters

• Formula: C14 H11 F3 O3
• Calculated formula: C14 H11 F3 O3
• SMILES: FC(F)(F)C1=C/C(=C(O)\C(=O)OCC)c2ccccc12
• Title of publication: Denitrogenative dismantling of heteroaromatics by nucleophilic substitution reactions with diazomethyl compounds.
• Authors of publication: Biswas, Soumen; Empel, Claire; Sanchez-Palestino, Luis Mario; Arman, Hadi; Koenigs, Rene M.; Doyle, Michael P.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 11065 - 11071
• a: 7.1427 ± 0.0003 Å
• b: 9.1744 ± 0.0004 Å
• c: 9.7896 ± 0.0004 Å
• α: 97.571 ± 0.003°
• β: 107.127 ± 0.004°
• γ: 95.412 ± 0.004°
• Cell volume: 601.69 ± 0.05 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No