Information card for entry 7151521

Structure parameters

• Formula: C17 H20 N O5 S
• Calculated formula: C17 H20 N O5 S
• Title of publication: Alpha-oximono-esters as precursors to heterocycles‒generation of oxazinone N-oxides and cycloaddition to alkene dipolarophiles.
• Authors of publication: Heaney, Frances; Fenlon, Julie; O'Mahony, Colm; McArdle, Patrick; Cunningham, Desmond
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 23
• Pages of publication: 4302 - 4316
• a: 9.286 ± 0.002 Å
• b: 18.246 ± 0.002 Å
• c: 10.204 ± 0.002 Å
• α: 90°
• β: 90.77 ± 0.02°
• γ: 90°
• Cell volume: 1728.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No