Information card for entry 4118276

Structure parameters

• Formula: C12 H10 O3
• Calculated formula: C12 H10 O3
• SMILES: Oc1c2ccccc2ccc1C(=O)OC
• Title of publication: Pd-Catalyzed Sequential C‒C Bond Formation and Cleavage: Evidence for an Unexpected Generation of Arylpalladium(II) Species
• Authors of publication: Youn, So Won; Kim, Byung Seok; Jagdale, Arun R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 28
• Pages of publication: 11308 - 11311
• a: 8.5368 ± 0.0008 Å
• b: 9.0616 ± 0.0009 Å
• c: 13.5135 ± 0.0014 Å
• α: 98.953 ± 0.006°
• β: 107.827 ± 0.005°
• γ: 102.345 ± 0.005°
• Cell volume: 944.29 ± 0.17 ų
• Cell temperature: 173 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No