Information card for entry 4513887

Structure parameters

• Formula: C20 H13 N O2
• Calculated formula: C20 H13 N O2
• SMILES: O=Cc1ccccc1c1cccc2c1oc(n2)c1ccccc1
• Title of publication: Palladium-Catalyzed Regioselective C‒H Bond Arylations of Benzoxazoles and Benzothiazoles at the C7 Position
• Authors of publication: Abdellaoui, Fatma; Youssef, Chiraz; Ben Ammar, Hamed; Roisnel, Thierry; Soulé, Jean-François; Doucet, Henri
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4248
• a: 11.5615 ± 0.0019 Å
• b: 11.966 ± 0.003 Å
• c: 21.75 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3009 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No