Information card for entry 7158111

Structure parameters

• Chemical name: 3-isopropyl-1-phenyl-2-(trifluoromethylsulfonyl)-1,2-dihydropyrazol-5-one
• Formula: C13 H13 F3 N2 O3 S
• Calculated formula: C13 H13 F3 N2 O3 S
• Title of publication: <i>N</i>-Triflination of pyrazolones: a new method for N-S bond formation.
• Authors of publication: Panigrahi, Ahwan; Muniraj, Nachimuthu; Prabhu, Kandikere Ramaiah
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 5534 - 5538
• a: 8.607 ± 0.0005 Å
• b: 14.6316 ± 0.0008 Å
• c: 22.5134 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No