Information card for entry 7131370

Structure parameters

• Formula: C24 H16 Br2 O
• Calculated formula: C24 H16 Br2 O
• SMILES: Brc1ccc(c2c(c3ccc(Br)cc3)c(c3ccccc3)cc(O)c2)cc1
• Title of publication: Synthesis of 3,4,5-trisubstituted phenols <i>via</i> Rh(III)-catalyzed alkenyl C-H activation assisted by phosphonium cations.
• Authors of publication: Mao, Yan; Chen, Wenxi; Li, Changchang; Miao, Lin; Lin, Yanfei; Ling, Fei; Chen, Zhangpei; Yao, Jinzhong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 25
• Pages of publication: 3775 - 3778
• a: 19.9684 ± 0.0005 Å
• b: 9.8282 ± 0.0002 Å
• c: 22.2383 ± 0.0005 Å
• α: 90°
• β: 112.87 ± 0.003°
• γ: 90°
• Cell volume: 4021.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No