Information card for entry 4028124

Structure parameters

• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: c12c(cc(cc2)C)c(=O)oc(c1)c1ccccc1
• Title of publication: One-Step Synthesis of Isocoumarins and 3-Benzylidenephthalides via Ligandless Pd-Catalyzed Oxidative Coupling of Benzoic Acids and Vinylarenes
• Authors of publication: Debkumar Nandi; Debalina Ghosh; Shih-Ji Chen; Bing-Chiuan Kuo; Nancy M. Wang; Hon Man Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3445 - 3451
• a: 14.842 ± 0.004 Å
• b: 6.615 ± 0.002 Å
• c: 24.531 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2408.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2255
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No