Information card for entry 7131640

Structure parameters

• Formula: C17 H14 Br N O4
• Calculated formula: C15 H10 Br N O3
• SMILES: Brc1ccc(C2(O)N(c3c(C2=O)cccc3)C=O)cc1
• Title of publication: Facile access to 2-hydroxy-2-substituted indole-3-ones <i>via</i> a copper-catalyzed oxidative cyclization of 2-arylethynylanilines.
• Authors of publication: Sun, Weiqiang; Cui, Xueli; Qu, Jing; Cai, Xiaojia; Hu, Jinhui; Xiong, Zhuang; Guo, Suqin; Xu, Jun; Chen, Wen-Hua; Wu, Jia-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 47
• Pages of publication: 7228 - 7231
• a: 24.4178 ± 0.0004 Å
• b: 5.7091 ± 0.0001 Å
• c: 26.1253 ± 0.0004 Å
• α: 90°
• β: 112.314 ± 0.002°
• γ: 90°
• Cell volume: 3369.24 ± 0.11 ų
• Cell temperature: 298.19 ± 0.1 K
• Ambient diffraction temperature: 298.19 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No