Information card for entry 7126866

Structure parameters

• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O1C(=O)C(c2ccccc2)c2c1cc(OC)cc2
• Title of publication: Copper-catalysed ortho-selective C-H bond functionalization of phenols and naphthols with α-aryl-α-diazoesters.
• Authors of publication: Ma, Ben; Tang, Zhiqiong; Zhang, Junliang; Liu, Lu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 66
• Pages of publication: 9485 - 9488
• a: 14.261 ± 0.0002 Å
• b: 5.3923 ± 0.0001 Å
• c: 16.6024 ± 0.0003 Å
• α: 90°
• β: 112.37 ± 0.002°
• γ: 90°
• Cell volume: 1180.64 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No