Information card for entry 4121774

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O=C(OCC)C(c1cc(c(O)c(c1)C)C)c1ccccc1
• Title of publication: Highly Site-Selective Direct C-H Bond Functionalization of Phenols with α-Aryl-α-diazoacetates and Diazooxindoles via Gold Catalysis.
• Authors of publication: Yu, Zhunzhun; Ma, Ben; Chen, Mingjin; Wu, Hai-Hong; Liu, Lu; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6904 - 6907
• a: 13.7112 ± 0.0014 Å
• b: 7.8902 ± 0.0008 Å
• c: 14.7754 ± 0.0014 Å
• α: 90°
• β: 105.614 ± 0.003°
• γ: 90°
• Cell volume: 1539.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No