Information card for entry 1548998

Structure parameters

• Formula: C25 H22 F3 N O4 S
• Calculated formula: C25 H22 F3 N O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H](OC[C@@]2(O[C@@H]2C1)c1ccccc1)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@H](OC[C@]2(O[C@H]2C1)c1ccccc1)C(F)(F)F)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: 16.8716 ± 0.0004 Å
• b: 7.8975 ± 0.0002 Å
• c: 16.7075 ± 0.0005 Å
• α: 90°
• β: 90.3044 ± 0.001°
• γ: 90°
• Cell volume: 2226.13 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No