Information card for entry 7159304

Structure parameters

• Chemical name: 4d-OCF3
• Formula: C11 H9 Br F3 N O3
• Calculated formula: C11 H9 Br F3 N O3
• Title of publication: Catalytic asymmetric CO₂ utilization reaction for the enantioselective synthesis of chiral 2-oxazolidinones.
• Authors of publication: Nishiyori, Ryuichi; Mori, Taiki; Shirakawa, Seiji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4002 - 4006
• a: 12.3801 ± 0.0002 Å
• b: 5.46613 ± 0.00014 Å
• c: 18.0363 ± 0.0004 Å
• α: 90°
• β: 93.6831 ± 0.0018°
• γ: 90°
• Cell volume: 1218.02 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No