Information card for entry 1540569

Structure parameters

• Formula: C17 H11 F3 N2 O3
• Calculated formula: C17 H11 F3 N2 O3
• SMILES: FC(F)(F)c1ccc(C2=NN3C(O2)c2ccccc2OCC3=O)cc1
• Title of publication: Organocatalytic Synthesis of Fused Bicyclic 2,3-Dihydro-1,3,4-oxadiazoles through an Intramolecular Cascade Cyclization.
• Authors of publication: Fugard, Alison J.; Thompson, Bethany K.; Slawin, Alexandra M. Z.; Taylor, James E.; Smith, Andrew D.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5824 - 5827
• a: 13.835 ± 0.003 Å
• b: 14.066 ± 0.002 Å
• c: 7.7299 ± 0.0013 Å
• α: 90°
• β: 97.446 ± 0.008°
• γ: 90°
• Cell volume: 1491.6 ± 0.5 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No