Information card for entry 4114082

Structure parameters

• Formula: C31 H40 B F4 P2 Rh
• Calculated formula: C31 H40 B F4 P2 Rh
• SMILES: [Rh]1234([P@]5(CCC[C@H]5Cc5ccccc5)CC[P@@]51[C@H](Cc1ccccc1)CCC5)[CH]1C5[CH]2=[CH]3C([CH]4=1)C5.[B](F)(F)(F)[F-]
• Title of publication: Synthesis of Both Enantiomers of a P-Chirogenic 1,2-Bisphospholanoethane Ligand via Convergent Routes and Application to Rhodium-Catalyzed Asymmetric Hydrogenation of CI-1008 (Pregabalin)
• Authors of publication: Garrett Hoge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10219 - 10227
• a: 9.9304 ± 0.0009 Å
• b: 15.003 ± 0.0014 Å
• c: 19.6514 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2927.8 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No