Information card for entry 7154539

Structure parameters

• Formula: C8 H6 F3 N O5 S
• Calculated formula: C8 H6 F3 N O5 S
• SMILES: c1(c(c(cc(c1)C)N(=O)=O)O)S(=O)(=O)C(F)(F)F
• Title of publication: Aryne generation vs. Truce-Smiles and fries rearrangements during the Kobayashi fragmentation reaction: a new bi-aryl synthesis.
• Authors of publication: Rasheed, O. K.; Hardcastle, I. R.; Raftery, J.; Quayle, P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 29
• Pages of publication: 8048 - 8052
• a: 5.3555 ± 0.0006 Å
• b: 12.807 ± 0.0014 Å
• c: 16.0563 ± 0.0015 Å
• α: 90°
• β: 96.773 ± 0.008°
• γ: 90°
• Cell volume: 1093.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No