Information card for entry 1547587

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: 6.3959 ± 0.0007 Å
• b: 8.7834 ± 0.001 Å
• c: 17.916 ± 0.002 Å
• α: 90°
• β: 100.037 ± 0.005°
• γ: 90°
• Cell volume: 991.08 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No