Information card for entry 1541913

Structure parameters

• Chemical name: 1-((4S,5R)-5-((tert-butyldimethylsilyl)oxy)-4-ethynyl-2,2-dioxido- 1,2,3-oxathiazepan-4-yl)ethanone
• Formula: C14 H25 N O5 S Si
• Calculated formula: C14 H25 N O5 S Si
• SMILES: S1(=O)(=O)N[C@@](C#C)([C@H](O[Si](C(C)(C)C)(C)C)CCO1)C(=O)C.S1(=O)(=O)N[C@](C#C)([C@@H](O[Si](C(C)(C)C)(C)C)CCO1)C(=O)C
• Title of publication: Diastereoselective Synthesis of the Aminocyclitol Core of Jogyamycin via an Allene Aziridination Strategy.
• Authors of publication: Gerstner, Nels C.; Adams, Christopher S.; Grigg, R. David; Tretbar, Maik; Rigoli, Jared W.; Schomaker, Jennifer M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 284 - 287
• a: 16.204 ± 0.003 Å
• b: 10.0147 ± 0.0017 Å
• c: 11.186 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1815.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No