Information card for entry 1542309

Structure parameters

• Formula: C16 H12 F N O5 S
• Calculated formula: C16 H12 F N O5 S
• SMILES: S(=O)(=O)(Oc1c(cccc1)C#N)Cc1cc(OC(=O)C)c(F)cc1
• Title of publication: Directing group assisted meta-hydroxylation by C–H activation
• Authors of publication: Maji, Arun; Bhaskararao, Bangaru; Singha, Santanu; Sunoj, Raghavan B.; Maiti, Debabrata
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3147
• a: 8.087 ± 0.002 Å
• b: 8.59 ± 0.003 Å
• c: 11.637 ± 0.004 Å
• α: 87.857 ± 0.013°
• β: 79.184 ± 0.011°
• γ: 79.188 ± 0.012°
• Cell volume: 779.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No