Information card for entry 1542332

Structure parameters

• Formula: C16 H17 O4 P
• Calculated formula: C16 H17 O4 P
• SMILES: [P@](=O)(c1ccccc1)(c1c(C2OCCO2)cccc1)CO
• Title of publication: Highly Enantioselective Transfer Hydrogenation of Polar Double Bonds by Macrocyclic Iron(II)/(NH)2P2Catalysts
• Authors of publication: Bigler, Raphael; Mezzetti, Antonio
• Journal of publication: Organic Process Research & Development
• Year of publication: 2016
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 253
• a: 8.4621 ± 0.0004 Å
• b: 10.291 ± 0.0006 Å
• c: 8.8558 ± 0.0006 Å
• α: 90°
• β: 105.314 ± 0.006°
• γ: 90°
• Cell volume: 743.81 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No