Information card for entry 4121884

Structure parameters

• Chemical name: Methyl 5-amino-3-methyl-6-(trifluoromethylsulfonyloxy)picolinate
• Formula: C9 H9 F3 N2 O5 S
• Calculated formula: C9 H9 F3 N2 O5 S
• SMILES: S(=O)(=O)(Oc1nc(c(C)cc1N)C(=O)OC)C(F)(F)F
• Title of publication: Total Synthesis of (±)-Streptonigrin: De Novo Construction of a Pentasubstituted Pyridine using Ring-Closing Metathesis
• Authors of publication: Donohoe, Timothy J.; Jones, Christopher R.; Barbosa, Luiz C. A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 41
• Pages of publication: 16418 - 16421
• a: 9.4956 ± 0.0003 Å
• b: 12.5285 ± 0.0005 Å
• c: 21.3048 ± 0.0007 Å
• α: 90°
• β: 95.4317 ± 0.0018°
• γ: 90°
• Cell volume: 2523.16 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4106973
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No