Information card for entry 4517368

Structure parameters

• Formula: C27 H24 F3 N O6 S
• Calculated formula: C27 H24 F3 N O6 S
• SMILES: S(=O)(=O)(N1C[C@H]2O[C@@]2(c2ccccc2)CCOC(=O)O[C@@H](C(F)(F)F)c2ccccc12)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2O[C@]2(c2ccccc2)CCOC(=O)O[C@H](C(F)(F)F)c2ccccc12)c1ccc(cc1)C
• Title of publication: Synthesis of Highly Functionalized 12-Membered Trifluoromethyl Heterocycles via a Nondecarboxylative Pd-Catalyzed [6 + 6] Annulation
• Authors of publication: Uno, Hiroto; Imai, Takanori; Harada, Kyosuke; Shibata, Norio
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 1454 - 1459
• a: 13.5499 ± 0.0005 Å
• b: 15.2341 ± 0.0005 Å
• c: 24.4346 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5043.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No