Information card for entry 4033085

Structure parameters

• Formula: C26 H31 O P S
• Calculated formula: C26 H31 O P S
• SMILES: P(=S)(c1oc2ccccc2c1c1ccccc1)(C1CCCCC1)C1CCCCC1
• 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: 9.7031 ± 0.0008 Å
• b: 10.2466 ± 0.0005 Å
• c: 12.6418 ± 0.001 Å
• α: 112.471 ± 0.005°
• β: 90.022 ± 0.007°
• γ: 107.012 ± 0.006°
• Cell volume: 1101.65 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No