Information card for entry 7152919

Structure parameters

• Formula: C5 H12 Cl F2 N O3
• Calculated formula: C5 H12 Cl F2 N O3
• Title of publication: Diastereotopic fluorine substituents as (19)F NMR probes of screw-sense preference in helical foldamers.
• Authors of publication: Pike, Sarah J.; De Poli, Matteo; Zawodny, Wojciech; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3168 - 3176
• a: 5.827 ± 0.0009 Å
• b: 9.2591 ± 0.0014 Å
• c: 8.8013 ± 0.0013 Å
• α: 90°
• β: 90.3 ± 0.003°
• γ: 90°
• Cell volume: 474.85 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0774
• 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