Information card for entry 7131423

Structure parameters

• Formula: C11 H9 Cl F3 N O
• Calculated formula: C11 H9 Cl F3 N O
• Title of publication: Mediator-free electrochemical trifluoromethylation: a cascade approach for the synthesis of trifluoromethylated isoxazolines.
• Authors of publication: Mahanty, Kingshuk; Saha, Suman Kumar; Halder, Atreyee; De Sarkar, Suman
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 30
• Pages of publication: 4467 - 4470
• a: 14.0286 ± 0.0003 Å
• b: 10.8221 ± 0.0002 Å
• c: 7.36612 ± 0.00015 Å
• α: 90°
• β: 102.292 ± 0.002°
• γ: 90°
• Cell volume: 1092.68 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No