Information card for entry 7126730

Structure parameters

• Formula: C23 H15 Br2 N O2
• Calculated formula: C23 H15 Br2 N O2
• SMILES: Brc1cc(Br)cc(O)c1c1c(NC(=O)c2ccccc2)ccc2c1cccc2
• Title of publication: Tandem approach to NOBIN analogues from arylhydroxylamines and diaryliodonium salts via [3,3]-sigmatropic rearrangement.
• Authors of publication: Yuan, Hairui; Du, Yuanbo; Liu, Fengting; Guo, Lirong; Sun, Qianyu; Feng, Lei; Gao, Hongyin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 59
• Pages of publication: 8226 - 8229
• a: 8.9805 ± 0.0001 Å
• b: 11.7542 ± 0.0002 Å
• c: 18.4054 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1942.85 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No