Information card for entry 1540553

Structure parameters

• Chemical name: N-(2-methylbut-3-en-1-yl)-N-(4-nitrobenzenesulfonyl)-2-methoxyaniline
• Formula: C18 H20 N2 O5 S
• Calculated formula: C18 H20 N2 O5 S
• SMILES: c1(c(cccc1)OC)N(C[C@H](C)C=C)S(=O)(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Diene hydroaminomethylation via ruthenium-catalyzed C‒C bond forming transfer hydrogenation: beyond carbonylation
• Authors of publication: Oda, Susumu; Franke, Jana; Krische, Michael J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 136
• a: 6.7708 ± 0.0003 Å
• b: 15.0499 ± 0.0006 Å
• c: 18.2635 ± 0.0007 Å
• α: 90°
• β: 98.942 ± 0.004°
• γ: 90°
• Cell volume: 1838.43 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No