Information card for entry 4033087

Structure parameters

• Formula: C27 H21 O2 P S
• Calculated formula: C27 H21 O2 P S
• SMILES: P(=S)(c1ccccc1)(c1ccccc1)c1oc2c(c1c1ccccc1)ccc(OC)c2
• Title of publication: Synthesis of 3-Arylbenzofuran-2-ylphosphines via Rhodium-Catalyzed Redox-Neutral C-H Activation and Their Applications in Palladium-Catalyzed Cross-Coupling of Aryl Chlorides.
• Authors of publication: Wang, Huanan; Wang, Baiquan; Li, Bin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9560 - 9569
• a: 16.654 ± 0.005 Å
• b: 16.844 ± 0.004 Å
• c: 16.96 ± 0.005 Å
• α: 90°
• β: 113.798 ± 0.006°
• γ: 90°
• Cell volume: 4353 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No