Information card for entry 7110129

Structure parameters

• Formula: C14 H9 Cl O3
• Calculated formula: C14 H9 Cl O3
• SMILES: Clc1cc2c3cc(OC)ccc3C(=O)Oc2cc1
• Title of publication: One pot synthesis of bioactive benzopyranones through palladium-catalyzed C-H activation and CO insertion into 2-arylphenols
• Authors of publication: Tai-Hua Lee; Jayachandran Jayakumar; Chien-Hong Cheng; Shih-Ching Chuang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11797
• a: 3.7732 ± 0.0003 Å
• b: 20.638 ± 0.0019 Å
• c: 13.9764 ± 0.0013 Å
• α: 90°
• β: 90.389 ± 0.002°
• γ: 90°
• Cell volume: 1088.34 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0718
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No