Information card for entry 4518164

Structure parameters

• Formula: C27 H27 N O5
• Calculated formula: C27 H27 N O5
• SMILES: O=C1N(c2c(C1(c1cc(O)c(O)c(c1)C)c1ccccc1)cc(cc2)C)C(=O)OC(C)(C)C
• Title of publication: Regiodivergent Oxidative Cross-Coupling of Catechols with Persistent tert-Carbon Radicals
• Authors of publication: Sugawara, Masumi; Ohnishi, Rikako; Ezawa, Tetsuya; Akakabe, Mai; Sawamura, Miki; Hojo, Daiki; Hashizume, Daisuke; Sohtome, Yoshihiro; Sodeoka, Mikiko
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 12770 - 12782
• a: 13.9717 ± 0.0003 Å
• b: 22.3087 ± 0.0006 Å
• c: 15.064 ± 0.0003 Å
• α: 90°
• β: 90.591 ± 0.002°
• γ: 90°
• Cell volume: 4695.06 ± 0.19 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0938
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No