Information card for entry 7119114

Structure parameters

• Formula: C17 H16 F3 N O4 S
• Calculated formula: C17 H16 F3 N O4 S
• SMILES: S(=O)(=O)(Oc1c2c(C(=O)N3CCCCC3)cccc2ccc1)C(F)(F)F
• Title of publication: Palladium-catalyzed directing group-assisted C8-triflation of naphthalenes
• Authors of publication: Zhi-Wei Yang; Qi Zhang; Yuan-Ye Jiang; Lei Li; Bin Xiao; Yao Fu
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6709
• a: 9.3925 ± 0.0008 Å
• b: 9.5682 ± 0.0009 Å
• c: 10.9216 ± 0.001 Å
• α: 73.528 ± 0.008°
• β: 66.26 ± 0.009°
• γ: 85.458 ± 0.007°
• Cell volume: 860.9 ± 0.15 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No