Information card for entry 1516109

Structure parameters

• Common 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)OCC[C@@H](O[Si](C(C)(C)C)(C)C)[C@@H]2N1C(=O)O[C@H]2CCc1ccccc1.S1(=O)(=O)OCC[C@H](O[Si](C(C)(C)C)(C)C)[C@H]2N1C(=O)O[C@@H]2CCc1ccccc1
• 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: 6.9812 ± 0.0005 Å
• b: 22.209 ± 0.002 Å
• c: 14.9476 ± 0.0008 Å
• α: 90°
• β: 96.282 ± 0.004°
• γ: 90°
• Cell volume: 2303.6 ± 0.3 ų
• Cell temperature: 100 ± 1.5 K
• Ambient diffraction temperature: 100 ± 1.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: 4
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No