Information card for entry 1541914

Structure parameters

• Chemical name: '4-ethyl-5-hydroxy-4-(-2-hydroxy-3-methylbut-3 -en-2-yl)-1,2,3-oxathiazepane 2,2-dioxide'
• Formula: C11 H21 N O5 S
• Calculated formula: C11 H21 N O5 S
• SMILES: S1(=O)(=O)OCC[C@@H](O)[C@](N1)([C@](O)(C)C(=C)C)CC
• 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: 7.4335 ± 0.0015 Å
• b: 12.118 ± 0.002 Å
• c: 14.438 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.6 ± 0.4 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: 0.0283
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No