Information card for entry 4123360

Structure parameters

• Formula: C19 H27 N O2 S
• Calculated formula: C19 H27 N O2 S
• SMILES: [C@@H]1([C@@H]2CCCC[C@@H]2CN1S(=O)(=O)c1ccc(cc1)C)[C@H](C=C)C
• Title of publication: Ruthenium-Catalyzed C-C Coupling of Amino Alcohols with Dienes via Transfer Hydrogenation: Redox-Triggered Imine Addition and Related Hydroaminoalkylations.
• Authors of publication: Chen, Te-Yu; Tsutsumi, Ryosuke; Montgomery, T. Patrick; Volchkov, Ivan; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 5
• Pages of publication: 1798 - 1801
• a: 8.0459 ± 0.0009 Å
• b: 12.9424 ± 0.0015 Å
• c: 17.2406 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.3 ± 0.4 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: 0.0826
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No