Information card for entry 7133004

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O(C(c1ccccc1)(c1ccccc1)CCC(=O)OC)C
• Title of publication: Electrochemical oxidative C-C bond cleavage of methylenecyclopropanes with alcohols.
• Authors of publication: Kumar, Rakesh; Dutt, Shiv; Banerjee, Prabal
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 31
• Pages of publication: 4246 - 4249
• a: 33.38 ± 0.012 Å
• b: 5.972 ± 0.003 Å
• c: 18.656 ± 0.007 Å
• α: 90°
• β: 119.978 ± 0.011°
• γ: 90°
• Cell volume: 3221 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No