Information card for entry 1547588

Structure parameters

• Formula: C21 H26 N2 O3 S
• Calculated formula: C21 H26 N2 O3 S
• SMILES: S(=O)(=O)(N1CCC[C@H]1[C@H](Nc1ccc(OC)cc1)C=C)c1ccc(cc1)C
• Title of publication: Enantioselective Synthesis of 1,2-Diamines Containing Tertiary and Quaternary Centers through Rhodium-Catalyzed DYKAT of Racemic Allylic Trichloroacetimidates.
• Authors of publication: Mwenda, Edward T.; Nguyen, Hien M.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4814 - 4817
• a: 6.3983 ± 0.0006 Å
• b: 8.7684 ± 0.0009 Å
• c: 17.9628 ± 0.0018 Å
• α: 90°
• β: 99.675 ± 0.005°
• γ: 90°
• Cell volume: 993.43 ± 0.17 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No