Information card for entry 7227222

Structure parameters

• Chemical name: 5-bromo-2,3-difluorophenyl 4-methoxybenzoate
• Formula: C14 H9 Br F2 O3
• Calculated formula: C14 H9 Br F2 O3
• SMILES: Brc1cc(F)c(F)c(OC(=O)c2ccc(OC)cc2)c1
• Title of publication: Pd/C catalyzed phenoxycarbonylation using N-formylsaccharin as a CO surrogate in propylene carbonate, a sustainable solvent
• Authors of publication: Gautam, Prashant; Kathe, Prasad; Bhanage, Bhalchandra M.
• Journal of publication: Green Chem.
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 823
• a: 6.6847 ± 0.0005 Å
• b: 8.2593 ± 0.0007 Å
• c: 12.7076 ± 0.0012 Å
• α: 71.172 ± 0.004°
• β: 85.353 ± 0.003°
• γ: 72.077 ± 0.003°
• Cell volume: 631.7 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No