Information card for entry 4037896

Structure parameters

• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: o1c2c(c3c(c1=O)cc(cc3)C)C(=O)OC2(C)C
• Title of publication: Rhodium(III)-Catalyzed C-H Activation: A Cascade Approach for the Regioselective Synthesis of Fused Heterocyclic Lactone Scaffolds.
• Authors of publication: Kumar, Anil; Prabhu, Kandikere Ramaiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.3666 ± 0.0002 Å
• b: 9.7979 ± 0.0005 Å
• c: 12.3394 ± 0.0006 Å
• α: 112.818 ± 0.005°
• β: 94.908 ± 0.004°
• γ: 92.972 ± 0.004°
• Cell volume: 593.29 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No