Information card for entry 4121773

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: c1(cc(cc(c1C(c1ccccc1)C(=O)OC)C)O)C
• 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: 8.9323 ± 0.001 Å
• b: 7.2047 ± 0.0008 Å
• c: 11.5363 ± 0.0013 Å
• α: 90°
• β: 98.516 ± 0.004°
• γ: 90°
• Cell volume: 734.23 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No