Information card for entry 1512377

Structure parameters

• Formula: C11 H9 Cl O4
• Calculated formula: C11 H9 Cl O4
• SMILES: Clc1cc2C(=O)OC(Cc2cc1)C(=O)OC
• Title of publication: Palladium-Catalyzed β-Arylation of Silyl Ketene Acetals and Application to the Synthesis of Benzo-Fused δ-Lactones.
• Authors of publication: Aspin, Sam; López-Suárez, Laura; Larini, Paolo; Goutierre, Anne-Sophie; Jazzar, Rodolphe; Baudoin, Olivier
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5056 - 5059
• a: 7.6739 ± 0.0009 Å
• b: 8.242 ± 0.001 Å
• c: 16.537 ± 0.002 Å
• α: 90°
• β: 96.94 ± 0.01°
• γ: 90°
• Cell volume: 1038.3 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections: 0.2352
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0119
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No