Information card for entry 4037897

Structure parameters

• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O1C(c2oc(=O)c(cc2C1=O)C)(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: 7.6463 ± 0.0011 Å
• b: 11.753 ± 0.002 Å
• c: 12.203 ± 0.003 Å
• α: 117.17 ± 0.02°
• β: 100.016 ± 0.017°
• γ: 90.347 ± 0.015°
• Cell volume: 956.2 ± 0.4 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: 0.1158
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No