Information card for entry 7158167

Structure parameters

• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• Title of publication: Modular synthesis of 3-substituted isocoumarins <i>via</i> silver-catalyzed aerobic oxidation/<i>6-endo</i> heterocyclization of <i>ortho</i>-alkynylbenzaldehydes.
• Authors of publication: Wu, Hao; Wang, Yi-Chun; Shatskiy, Andrey; Li, Qiu-Yan; Liu, Jian-Quan; Kärkäs, Markus D; Wang, Xiang-Shan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 30
• Pages of publication: 6657 - 6664
• a: 7.0451 ± 0.0017 Å
• b: 7.3918 ± 0.0017 Å
• c: 12.782 ± 0.003 Å
• α: 76.201 ± 0.003°
• β: 81.124 ± 0.003°
• γ: 73.395 ± 0.003°
• Cell volume: 616.8 ± 0.3 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: 0.0507
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No