Information card for entry 4516718

Structure parameters

• Formula: C19 H22 O5 S
• Calculated formula: C19 H22 O5 S
• SMILES: [C@H]1([C@H]2[C@@H]([C@@H]3[C@@H](OC(C)(C)O3)O1)OC(C)(C)O2)c1cc2ccccc2s1
• Title of publication: 1,4-Dihydropyridines as Alkyl Radical Precursors: Introducing the Aldehyde Feedstock to Nickel/Photoredox Dual Catalysis.
• Authors of publication: Gutiérrez-Bonet, Álvaro; Tellis, John C.; Matsui, Jennifer K.; Vara, Brandon A.; Molander, Gary A.
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8004 - 8008
• a: 5.6343 ± 0.0001 Å
• b: 17.0439 ± 0.0004 Å
• c: 18.3976 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.73 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No