Information card for entry 4130529

Structure parameters

• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 S
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)c2ccccc2[C@H](C=C)[C@H](CC1=O)c1ccccc1
• Title of publication: Cooperative N-Heterocyclic Carbene/Palladium-Catalyzed Enantioselective Umpolung Annulations.
• Authors of publication: Guo, Chang; Fleige, Mirco; Janssen-Müller, Daniel; Daniliuc, Constantin G.; Glorius, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7840 - 7843
• a: 9.7547 ± 0.0003 Å
• b: 12.6902 ± 0.0003 Å
• c: 17.196 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.68 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No