Information card for entry 1548999

Structure parameters

• Formula: C23 H20 F3 N O4 S
• Calculated formula: C23 H20 F3 N O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2C(OCC(=CC1)c1occc1)C(F)(F)F)c1ccc(C)cc1
• 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: 14.6966 ± 0.0003 Å
• b: 9.1174 ± 0.00017 Å
• c: 17.3812 ± 0.0004 Å
• α: 90°
• β: 116.062 ± 0.0007°
• γ: 90°
• Cell volume: 2092.17 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No