Information card for entry 7158670

Structure parameters

• Formula: C16 H10 O5
• Calculated formula: C16 H10 O5
• SMILES: O1C(=O)c2ccccc2[C@H]1O[C@@H]1OC(=O)c2c1cccc2
• Title of publication: Pd-Catalyzed carbonylative lactonization of 2-halidearomatic aldehydes with H₂O as a nucleophile.
• Authors of publication: Si, Min; Yan, Jiaqi; Ding, Yongzheng; Huang, Hanmin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 3917 - 3921
• a: 4.4392 ± 0.0001 Å
• b: 6.5027 ± 0.0001 Å
• c: 22.2547 ± 0.0003 Å
• α: 90°
• β: 91.313 ± 0.001°
• γ: 90°
• Cell volume: 642.25 ± 0.02 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1546
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No