Information card for entry 7243648

Structure parameters

• Common name: Boscalid
• Formula: C18 H12 Cl2 N2 O
• Calculated formula: C18 H12 Cl2 N2 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: 14.8126 ± 0.0013 Å
• b: 11.5893 ± 0.0009 Å
• c: 18.701 ± 0.0015 Å
• α: 90°
• β: 91.746 ± 0.002°
• γ: 90°
• Cell volume: 3208.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No