Information card for entry 4074080

Structure parameters

• Formula: C18 H24 F3 N O3
• Calculated formula: C18 H24 F3 N O3
• SMILES: O[C@@]([C@@H]1CCCC=C1C)(C(F)(F)F)C(=O)[O-].[NH3+][C@H](c1ccccc1)C
• Title of publication: Efficient Asymmetric Carbonyl-Ene Reactions Catalyzed by Platinum Metal Lewis Acid Complexes of Conformationally Flexible NUPHOS Diphosphines: A Comparison with BINAP
• Authors of publication: Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6453
• a: 11.2711 ± 0.0019 Å
• b: 6.6473 ± 0.0011 Å
• c: 13.145 ± 0.002 Å
• α: 90°
• β: 114.252 ± 0.002°
• γ: 90°
• Cell volume: 897.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.6911 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No