Information card for entry 1518016

Structure parameters

• Formula: C16 H13 F7 O4
• Calculated formula: C16 H13 F7 O4
• SMILES: Fc1c(cc(cc1)CC(=O)OC(C(F)(F)F)C(F)(F)F)/C=C/C(=O)OCC
• Title of publication: Meta-selective arene C-h bond olefination of arylacetic Acid using a nitrile-based directing group.
• Authors of publication: Bera, Milan; Modak, Atanu; Patra, Tuhin; Maji, Arun; Maiti, Debabrata
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5760 - 5763
• a: 19.359 ± 0.018 Å
• b: 11.219 ± 0.011 Å
• c: 7.697 ± 0.007 Å
• α: 90°
• β: 93.446 ± 0.014°
• γ: 90°
• Cell volume: 1669 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No