Information card for entry 4104894

Structure parameters

• Formula: C20 H19 N3 O6 S2
• Calculated formula: C20 H19 N3 O6 S2
• SMILES: S=C1N[C@@H](C(=O)N2C(=O)OCC2)[C@@H](N1S(=O)(=O)c1ccccc1)c1cc(OC)ccc1
• Title of publication: Catalytic Enantioselective Synthesis of α,β-Diamino Acid Derivatives
• Authors of publication: Le Li; Madhu Ganesh; Daniel Seidel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11648 - 11649
• a: 7.5453 ± 0.0004 Å
• b: 9.7332 ± 0.0006 Å
• c: 27.3553 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2009 ± 0.2 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: 0.0494
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No