Information card for entry 4033761

Structure parameters

• Chemical name: 2-(tert-Butylphenylphosphinoyl)-1,2,3,4-tetrahydro-naphthalen-1-ol
• Formula: C20 H25 O2 P
• Calculated formula: C20 H25 O2 P
• SMILES: [C@H]1([C@H](CCc2ccccc12)[P@@](=O)(c1ccccc1)C(C)(C)C)O.[C@@H]1([C@@H](CCc2ccccc12)[P@](=O)(c1ccccc1)C(C)(C)C)O
• Title of publication: [4 + 2] Cycloaddition of Vinylphosphine Oxides to α-Oxy- o-xylylene as a route to Phosphorylated Naphthyl and Biaryl Scaffolds.
• Authors of publication: Frynas, Sławomir; Łastawiecka, Elżbieta; Kozioł, Anna E; Flis, Anna; Pietrusiewicz, K Michał
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1818 - 1832
• a: 13.232 ± 0.002 Å
• b: 9.075 ± 0.001 Å
• c: 15.852 ± 0.003 Å
• α: 90°
• β: 113.34 ± 0.02°
• γ: 90°
• Cell volume: 1747.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.1 ± 0.1 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: 0.0497
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No