Information card for entry 4029001

Structure parameters

• Formula: C27 H21 O2 P
• Calculated formula: C27 H21 O2 P
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C1=C(c2ccccc2OC1)c1ccccc1
• Title of publication: Manganese(III)-Mediated Selective Diphenylphosphinoyl Radical Reaction of 1,4-Diaryl-1-butynes for the Synthesis of 2-Phosphinoylated 3,4-Dihydronaphathalenes.
• Authors of publication: Li, Da-Peng; Pan, Xiang-Qiang; An, Li-Tao; Zou, Jian-Ping; Zhang, Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 4
• Pages of publication: 1850 - 1855
• a: 10.9371 ± 0.0019 Å
• b: 18.062 ± 0.003 Å
• c: 10.629 ± 0.0018 Å
• α: 90°
• β: 93.849 ± 0.004°
• γ: 90°
• Cell volume: 2095 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No