Information card for entry 7062013

Structure parameters

• Formula: C25 H22 O3
• Calculated formula: C25 H22 O3
• SMILES: O1c2ccc(C)cc2C(C1=O)(c1ccccc1)c1cc(ccc1OC)CC=C
• 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: 13.3483 ± 0.0003 Å
• b: 14.7869 ± 0.0004 Å
• c: 20.1111 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.5 ± 0.2 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: 0.1042
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No