Information card for entry 4022033

Structure parameters

• Formula: C10 H8 F2 O2
• Calculated formula: C10 H8 F2 O2
• SMILES: FC(F)(C(=O)O)/C=C/c1ccccc1
• Title of publication: Pathway for the Stereocontrolled Z and E Production of α,α-Difluorine-Substituted Phenyl Butenoates
• Authors of publication: Wadih Ghattas; Corinna R. Hess; Gilles Iacazio; Renaud Hardré; Judith P. Klinman; Marius Réglier
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8618 - 8621
• a: 18.045 ± 0.001 Å
• b: 5.4411 ± 0.0002 Å
• c: 9.4675 ± 0.0006 Å
• α: 90°
• β: 93.781 ± 0.001°
• γ: 90°
• Cell volume: 927.47 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No