Information card for entry 4127437

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)O[C@@H](C[C@H]1C=C)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)O[C@H](C[C@@H]1C=C)C(C)C)c1ccc(cc1)C
• Title of publication: Synthesis of anti-1,3 Amino Alcohol Motifs via Pd(II)/SOX Catalysis with the Capacity for Stereodivergence.
• Authors of publication: Ma, Rulin; Young, Jonathon; Promontorio, Rossella; Dannheim, Friederike M.; Pattillo, Christopher C.; White, M. Christina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9468 - 9473
• a: 5.9677 ± 0.0003 Å
• b: 11.8753 ± 0.0006 Å
• c: 15.0703 ± 0.0007 Å
• α: 106.578 ± 0.002°
• β: 100.198 ± 0.002°
• γ: 104.47 ± 0.002°
• Cell volume: 954.99 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No