Information card for entry 4030314

Structure parameters

• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: O1C(=O)c2c(cc(cc2)C(=O)OC)C\1=C\C
• Title of publication: Rh(III)-Catalyzed Oxidative Coupling of Benzoic Acids with Geminal-Substituted Vinyl Acetates: Synthesis of 3-Substituted Isocoumarins.
• Authors of publication: Zhang, Mingliang; Zhang, Hui-Jun; Han, Tiantian; Ruan, Wenqing; Wen, Ting-Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 620
• a: 7.5873 ± 0.0009 Å
• b: 8.0869 ± 0.0012 Å
• c: 10.0489 ± 0.0009 Å
• α: 102.73 ± 0.01°
• β: 96.588 ± 0.009°
• γ: 117.756 ± 0.013°
• Cell volume: 515.07 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0619
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No