Information card for entry 4038301

Structure parameters

• Chemical name: 8-chloro-6,6-dimethyl-5-phenyl-6H-indeno[2,1-b]phosphindole 5-oxide
• Formula: C23 H18 Cl O P
• Calculated formula: C23 H18 Cl O P
• SMILES: P1(=O)(C2=C(c3ccc(Cl)cc3C2(C)C)c2c1cccc2)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: 7.6089 ± 0.0002 Å
• b: 14.041 ± 0.0003 Å
• c: 17.1323 ± 0.0004 Å
• α: 90°
• β: 93.246 ± 0.002°
• γ: 90°
• Cell volume: 1827.42 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No