Information card for entry 4028125

Structure parameters

• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• SMILES: c12c(cccc1C(=C\c1cc(c(cc1)OC)OC)\OC2=O)OC
• 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: 13.6637 ± 0.0009 Å
• b: 26.4984 ± 0.0016 Å
• c: 8.3392 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3019.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1703
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No