Information card for entry 7062009

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: O1c2ccc(C)cc2C(C1=O)(c1ccccc1)c1cc(C)ccc1O
• Title of publication: A metal-free approach to highly functionalized 3-substituted-3-arylbenzofuran-2(3H)-ones
• Authors of publication: Dhotare, Bhaskar B.; Kumar, Sahil; Wadawale, Amey; Nayak, Sandip K.; Kumar, Mukesh; Goswami, Dibakar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 45
• Pages of publication: 21906 - 21910
• a: 15.5619 ± 0.0006 Å
• b: 12.6968 ± 0.0009 Å
• c: 17.5458 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.2978
• Weighted residual factors for all reflections included in the refinement: 0.3596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No