Information card for entry 7033404

Structure parameters

• Formula: C14 H9 F3 N2 O S
• Calculated formula: C14 H9 F3 N2 O S
• SMILES: S1(c2c(cc(C(F)(F)F)cc2)NC(c2ccccc2)=N1)=O
• Title of publication: Copper-promoted aerial oxidation of benzothiadiazines: access to benzothiadiazine S-oxide heterocycles.
• Authors of publication: Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Anwar, Muhammad U.; Pilkington, Melanie; Rawson, Jeremy M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2071 - 2074
• a: 12.7488 ± 0.0009 Å
• b: 8.6205 ± 0.0006 Å
• c: 12.1309 ± 0.0008 Å
• α: 90°
• β: 101.918 ± 0.003°
• γ: 90°
• Cell volume: 1304.46 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No