Information card for entry 7104473

Structure parameters

• Formula: C12 H8 F3 N O3 S
• Calculated formula: C12 H8 F3 N O3 S
• SMILES: S(=O)(=O)(Oc1cnc(cc1)c1ccccc1)C(F)(F)F
• Title of publication: Synthesis of substituted pyridines and pyridazines via ring closing metathesis.
• Authors of publication: Donohoe, Timothy J; Fishlock, Lisa P; Basutto, José A; Bower, John F; Procopiou, Panayiotis A; Thompson, Amber L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 3008 - 3010
• a: 5.7516 ± 0.0001 Å
• b: 14.1435 ± 0.0003 Å
• c: 14.7981 ± 0.0003 Å
• α: 85.5227 ± 0.0009°
• β: 89.9217 ± 0.0009°
• γ: 89.0555 ± 0.0009°
• Cell volume: 1199.96 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0715
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9427
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No