Information card for entry 1554289

Structure parameters

• Formula: C3.93 H3.28 Br0.13 N0.26 O0.26
• Calculated formula: C3.93443 H3.27869 Br0.131148 N0.262295 O0.262295
• Title of publication: Photoredox-catalyzed direct aminoalkylation of isatins: diastereoselective access to 3-hydroxy-3-aminoalkylindolin-2-ones analogues
• Authors of publication: Wang, Chao-Ming; Song, Dan; Xia, Peng-Ju; Ye, Zhi-Peng; Xiao, Jun-An; Xiang, Hao-Yue; Chen, Xiao-Qing; Yang, Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1608
• a: 23.315 ± 0.0015 Å
• b: 11.3915 ± 0.0007 Å
• c: 18.4957 ± 0.0012 Å
• α: 90°
• β: 93.135 ± 0.003°
• γ: 90°
• Cell volume: 4905 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No