Information card for entry 7119932

Structure parameters

• Formula: C31 H28 F3 N3 O4
• Calculated formula: C15.5 H14 F1.5 N1.5 O2
• SMILES: FC(F)(F)c1c(C(=O)N[C@H](C)c2ccccc2)cccc1
• Title of publication: Mapping the structural boundaries of quasiracemate fractional crystallization using 2-substituted diarylamides.
• Authors of publication: Tinsley, Ian C.; Spaniol, Jacqueline M.; Wheeler, Kraig A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 4601 - 4604
• a: 8.3035 ± 0.0014 Å
• b: 9.6853 ± 0.0013 Å
• c: 17.333 ± 0.003 Å
• α: 90°
• β: 101.057 ± 0.009°
• γ: 90°
• Cell volume: 1368.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No