Information card for entry 4038300

Structure parameters

• Chemical name: 2-(1-hydroxyethyl)-1,3-diphenylphosphindole 1-oxide
• Formula: C22 H19 O2 P
• Calculated formula: C22 H19 O2 P
• SMILES: [P@]1(=O)(c2c(cccc2)C(=C1[C@H](O)C)c1ccccc1)c1ccccc1.[P@@]1(=O)(c2c(cccc2)C(=C1[C@@H](O)C)c1ccccc1)c1ccccc1
• Title of publication: Azobisisobutyronitrile-Initiated Oxidative C-H Functionalization of Simple Alcohols with Diaryl(arylethynyl)phosphine Oxides: A Metal-Free Approach toward Hydroxymethyl Benzo[<i>b</i>]phosphole Oxides and 6<i>H</i>-Indeno[2,1-<i>b</i>]phosphindole 5-Oxide Derivatives.
• Authors of publication: Guo, Jiami; Mao, Chenlu; Deng, Bin; Ye, Liyi; Yin, Yingwu; Gao, Yuxing; Tu, Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.5029 ± 0.0004 Å
• b: 10.3608 ± 0.0005 Å
• c: 11.0975 ± 0.0004 Å
• α: 99.412 ± 0.004°
• β: 113.277 ± 0.004°
• γ: 107.356 ± 0.004°
• Cell volume: 907.31 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No