Information card for entry 7243650

Structure parameters

• Common name: Bixafen
• Formula: C18 H12 Cl2 F3 N3 O
• Calculated formula: C18 H12 Cl2 F3 N3 O
• SMILES: C(=O)(Nc1c(cc(cc1)F)c1cc(c(cc1)Cl)Cl)c1c(nn(c1)C)C(F)F
• 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: 11.8929 ± 0.0007 Å
• b: 18.0476 ± 0.0011 Å
• c: 8.6239 ± 0.0005 Å
• α: 90°
• β: 110.092 ± 0.0015°
• γ: 90°
• Cell volume: 1738.37 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0968
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No