Information card for entry 7155776

Structure parameters

• Formula: C17 H23 F N O4.5
• Calculated formula: C17 H23 F N O4.5
• SMILES: F[C@@]1(C2(O)CCCCC2)CCO[C@@H](C1)c1ccc(N(=O)=O)cc1.F[C@]1(C2(O)CCCCC2)CCO[C@H](C1)c1ccc(N(=O)=O)cc1.O
• Title of publication: Ring Strain-Dictated Divergent Fluorinating Prins Cyclization or Semipinacol Rearrangement
• Authors of publication: Liu, Yi; Yeung, Ying-Yeung
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 7.6999 ± 0.0003 Å
• b: 11.1232 ± 0.0005 Å
• c: 18.8431 ± 0.0009 Å
• α: 99.119 ± 0.002°
• β: 96.526 ± 0.002°
• γ: 94.243 ± 0.002°
• Cell volume: 1576.17 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No