Information card for entry 7243649

Structure parameters

• Common name: Fluxapyroxad
• Formula: C18 H12 F5 N3 O
• Calculated formula: C18 H12 F5 N3 O
• Title of publication: Pd-Catalysed Suzuki‒Miyaura cross-coupling of aryl chlorides at low catalyst loadings in water for the synthesis of industrially important fungicides
• Authors of publication: Orecchia, Patrizio; Petkova, Desislava Slavcheva; Goetz, Roland; Rominger, Frank; Hashmi, A. Stephen K.; Schaub, Thomas
• Journal of publication: Green Chemistry
• Year of publication: 2021
• a: 12.8826 ± 0.0006 Å
• b: 9.2515 ± 0.0005 Å
• c: 28.4963 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3396.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1054
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No