Information card for entry 4022249

Structure parameters

• Formula: C20 H28 N6 O4 S
• Calculated formula: C20 H32 N6 O4 S
• SMILES: S(=O)(N[C@@H]([C@@H](C(=O)NCc1ccc(N(=O)=O)cc1)CCN=N#N)CC(C)C)C(C)(C)C
• Title of publication: Asymmetric Synthesis of β-Amino Acid Derivatives Incorporating a Broad Range of Substitution Patterns by Enolate Additions to tert-Butanesulfinyl Imines
• Authors of publication: Tony P. Tang; Jonathan A. Ellman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 7819 - 7832
• a: 9.338 ± 0.001 Å
• b: 23.936 ± 0.002 Å
• c: 10.855 ± 0.001 Å
• α: 90°
• β: 96.51 ± 0.002°
• γ: 90°
• Cell volume: 2410.6 ± 0.4 ų
• Cell temperature: 156.2 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 significantly intense reflections: 0
• Weighted residual factors for all reflections included in the refinement: 0.0283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No