Information card for entry 4129398

Structure parameters

• Formula: C15 H22 Br P
• Calculated formula: C15 H22 Br P
• SMILES: [Br-].c1(ccccc1)[P@@+]1(C[C@H](C1(C)C)C)CC=C.[Br-].c1(ccccc1)[P@+]1(C[C@@H](C1(C)C)C)CC=C
• Title of publication: Biphilic Organophosphorus Catalysis: Regioselective Reductive Transposition of Allylic Bromides via P(III)/P(V) Redox Cycling.
• Authors of publication: Reichl, Kyle D.; Dunn, Nicole L.; Fastuca, Nicholas J.; Radosevich, Alexander T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5292 - 5295
• a: 13.3991 ± 0.0015 Å
• b: 13.9186 ± 0.0015 Å
• c: 8.42 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No