Information card for entry 1552973

Structure parameters

• Formula: C20 H22 B Br N O P
• Calculated formula: C20 H22 B Br N O P
• SMILES: Brc1ccc([C@@H]([P@]([BH3])(c2ccccc2)C)CC(=O)n2cccc2)cc1
• Title of publication: Palladium-catalyzed 1,4-addition of secondary alkylphenylphosphines to α,β-unsaturated carbonyl compounds for the synthesis of phosphorus- and carbon-stereogenic compounds
• Authors of publication: Li, Chun; Bian, Qing-Long; Xu, Sheng; Duan, Wei-Liang
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 541
• a: 6.2364 ± 0.0005 Å
• b: 17.7803 ± 0.0018 Å
• c: 18.9588 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No