Information card for entry 1553792

Structure parameters

• Formula: C33 H27 O2 P
• Calculated formula: C33 H27 O2 P
• SMILES: [P@@]1(=O)(c2ccc(OC)cc2)c2c(c3c(cc2)cccc3)[C@H]2c3c(CC[C@@]12c1ccccc1)cccc3
• 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: 9.0757 ± 0.0002 Å
• b: 10.4623 ± 0.0002 Å
• c: 26.2445 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491.99 ± 0.09 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No