Information card for entry 4035830

Structure parameters

• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: O=C1OC(=C\c2ccc(cc2)C)/c2c1cccc2
• Title of publication: Divergent Syntheses of ( Z)-3-Alkylideneisobenzofuran-1(3 H)-ones and 1 H-Isochromen-1-ones by Copper-Catalyzed Cycloisomerization of 2-Alkynylbenzoic Acids in Ionic Liquids.
• Authors of publication: Mancuso, Raffaella; Pomelli, Christian S.; Chiappetta, Piera; Gioia, Katia F.; Maner, Asif; Marino, Nadia; Veltri, Lucia; Chiappe, Cinzia; Gabriele, Bartolo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6673 - 6680
• a: 8.0167 ± 0.0016 Å
• b: 8.298 ± 0.0018 Å
• c: 9.931 ± 0.002 Å
• α: 76.343 ± 0.012°
• β: 74.733 ± 0.012°
• γ: 85.06 ± 0.013°
• Cell volume: 619.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No