Information card for entry 1548996

Structure parameters

• Formula: C16 H12 F3 N O4 S
• Calculated formula: C16 H12 F3 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)OC(C(F)(F)F)c2ccccc12)c1ccc(cc1)C
• Title of publication: Access to benzo-fused nine-membered heterocyclic alkenes with a trifluoromethyl carbinol moiety <i>via</i> a double decarboxylative formal ring-expansion process under palladium catalysis.
• Authors of publication: Das, Pulakesh; Gondo, Satoshi; Nagender, Punna; Uno, Hiroto; Tokunaga, Etsuko; Shibata, Norio
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 3276 - 3281
• a: 8.4561 ± 0.0003 Å
• b: 8.5762 ± 0.0003 Å
• c: 12.4229 ± 0.0004 Å
• α: 110.047 ± 0.0009°
• β: 111.941 ± 0.001°
• γ: 90.1156 ± 0.0011°
• Cell volume: 776.24 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No