Information card for entry 4026571

Structure parameters

• Formula: C20 H26 N2 O4 S
• Calculated formula: C20 H26 N2 O4 S
• SMILES: C1(=O)c2c(C(=O)N1S[C@@H](C=C)[C@H](C(C)C)NC(=O)OC(C)(C)C)cccc2
• Title of publication: Synthesis of Enantiomerically Enriched Amino Sulfide Building Blocks from Acyclic Chiral Amino Allylsilanes
• Authors of publication: Gianna Reginato; Bernardo Pezzati; Andrea Ienco; Gabriele Manca; Andrea Rossin; Alessandro Mordini
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7415 - 7422
• a: 7.847 ± 0.001 Å
• b: 14.306 ± 0.001 Å
• c: 19.458 ± 0.002 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2184.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No