Information card for entry 1551355

Structure parameters

• Chemical name: (S)-3-((S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-2-fluoro- N,N-dimethylpropan-1-aminium (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
• Formula: C38 H34 F2 N2 O9
• Calculated formula: C38 H34 F2 N2 O9
• Title of publication: Alpha-Fluorination of carbonyls with nucleophilic fluorine
• Authors of publication: Pauline Adler; Christopher J. Teskey; Daniel Kaiser; Marion Holy; Harald H. Sitte; Nuno Maulide
• Journal of publication: Nature Chemistry
• Year of publication: 2019
• Journal volume: 11
• Pages of publication: 329 - 334
• a: 7.4858 ± 0.0004 Å
• b: 21.374 ± 0.0012 Å
• c: 21.5083 ± 0.0013 Å
• α: 90°
• β: 91.545 ± 0.002°
• γ: 90°
• Cell volume: 3440.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1032
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No