Information card for entry 1555246

Structure parameters

• Formula: C21 H19 Br O3
• Calculated formula: C21 H19 Br O3
• SMILES: Brc1cc2c(cc1)c(c(O)cc2)C(c1ccccc1)C(=O)OC(C)C
• Title of publication: Ligand and counteranion enabled regiodivergent C-H bond functionalization of naphthols with α-aryl-α-diazoesters.
• Authors of publication: Yu, Zhunzhun; Li, Yongfeng; Zhang, Peichao; Liu, Lu; Zhang, Junliang
• Journal of publication: Chemical science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 6553 - 6559
• a: 9.2815 ± 0.0013 Å
• b: 26.184 ± 0.004 Å
• c: 8.2635 ± 0.0013 Å
• α: 90°
• β: 114.173 ± 0.005°
• γ: 90°
• Cell volume: 1832.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2372
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No