Information card for entry 7151522

Structure parameters

• Formula: C15 H19 N O5 S
• Calculated formula: C15 H19 N O5 S
• SMILES: S(=O)(=O)([C@H]1ON2[C@](C1)(C(=O)O[C@@H]([C@H]2C)C)C)c1ccccc1
• 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: 8.385 ± 0.001 Å
• b: 11.271 ± 0.001 Å
• c: 16.603 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No