Information card for entry 1516108

Structure parameters

• Common name: not specified
• Chemical name: 5-((tert-butyldimethylsilyl)oxy)-6-phenethyl-tetrahydrooxazolo[3,4-c][1,2,3]oxathiazepin-8(3H)-one 1,1-dioxide
• Formula: C20 H31 N O6 S Si
• Calculated formula: C20 H31 N O6 S Si
• SMILES: S1(=O)(=O)N2C(=O)O[C@H](CCc3ccccc3)[C@@H]2[C@H](O[Si](C)(C(C)(C)C)C)CCO1.S1(=O)(=O)N2C(=O)O[C@@H](CCc3ccccc3)[C@H]2[C@@H](O[Si](C)(C(C)(C)C)C)CCO1
• Title of publication: Complete stereodivergence in the synthesis of 2-amino-1,3-diols from allenes
• Authors of publication: Adams, Christopher S.; Grigg, R. David; Schomaker, Jennifer M.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3046
• a: 7.248 ± 0.003 Å
• b: 12.231 ± 0.004 Å
• c: 12.439 ± 0.004 Å
• α: 87.85 ± 0.013°
• β: 81.98 ± 0.007°
• γ: 89.975 ± 0.011°
• Cell volume: 1091.2 ± 0.7 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No