Information card for entry 1502942

Structure parameters

• Formula: C17 H21 Br N O2 P
• Calculated formula: C17 H21 Br N O2 P
• SMILES: Brc1ccc(cc1)[C@H](CC(=O)n1cccc1)P(=O)(CC)CC
• Title of publication: Catalytic asymmetric hydrophosphinylation of alpha,beta-unsaturated N-acylpyrroles: application of dialkyl phosphine oxides in enantioselective synthesis of chiral phosphine oxides or phosphines.
• Authors of publication: Zhao, Depeng; Mao, Lijuan; Wang, Yuan; Yang, Dongxu; Zhang, Quanliang; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1880 - 1882
• a: 5.4412 ± 0.001 Å
• b: 18.481 ± 0.003 Å
• c: 9.1796 ± 0.0016 Å
• α: 90°
• β: 106.141 ± 0.008°
• γ: 90°
• Cell volume: 886.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No