Information card for entry 4033252

Structure parameters

• Formula: C26 H22 F6 N2 O8 S
• Calculated formula: C26 H22 F6 N2 O8 S
• SMILES: S(=O)(=O)(N1[C@@H]2C(C[C@@H]([C@]2(N(=O)=O)c2ccccc12)C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2C(C[C@H]([C@@]2(N(=O)=O)c2ccccc12)C=C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F)c1ccc(cc1)C
• Title of publication: Pd-Catalyzed Dearomative [3 + 2] Cycloaddition of 3-Nitroindoles with 2-Vinylcyclopropane-1,1-dicarboxylates.
• Authors of publication: Gee, Yi Sing; Rivinoja, Daniel J.; Wales, Steven M.; Gardiner, Michael G.; Ryan, John H.; Hyland, Christopher J. T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13517 - 13529
• a: 10.893 ± 0.002 Å
• b: 19.835 ± 0.004 Å
• c: 12.801 ± 0.003 Å
• α: 90°
• β: 96.8 ± 0.03°
• γ: 90°
• Cell volume: 2746.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0521
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No