Information card for entry 1553793

Structure parameters

• Formula: C32 H25 O P
• Calculated formula: C32 H25 O P
• SMILES: [P@@]1(=O)(c2c([C@@H]3c4c(CC[C@]13c1ccccc1)cccc4)c1c(cccc1)cc2)c1ccccc1.[P@]1(=O)(c2c([C@H]3c4c(CC[C@@]13c1ccccc1)cccc4)c1c(cccc1)cc2)c1ccccc1
• Title of publication: Synthesis of 2,3-dihydro-1H-phosphindole-1-oxides via the t-BuLi-mediated rearrangement of vinyl bromides and phosphine oxides
• Authors of publication: Li, Bin; Zhang, Mingkai; Huang, Xulun; Gu, Zhenhua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1854
• a: 12.3885 ± 0.0001 Å
• b: 18.8197 ± 0.0002 Å
• c: 10.4583 ± 0.0001 Å
• α: 90°
• β: 103.828 ± 0.001°
• γ: 90°
• Cell volume: 2367.66 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No