Information card for entry 1552240

Structure parameters

• Formula: C15 H16 N2 O6 S
• Calculated formula: C15 H16 N2 O6 S
• SMILES: S(=O)(=O)(N1C(=O)O[C@H]([C@@H]1C(C)C)C=C=C)c1ccc(N(=O)=O)cc1
• Title of publication: Divergent Pd-catalyzed cross-coupling of allenyloxazolidinones to give chiral 1,3-dienes and vinyloxazolidinones
• Authors of publication: Brown, Ronald W.; Zamani, Farzad; Gardiner, Michael G.; Yu, Haibo; Pyne, Stephen G.; Hyland, Christopher J. T.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 6.7486 ± 0.0002 Å
• b: 10.2915 ± 0.0003 Å
• c: 11.4126 ± 0.0004 Å
• α: 90°
• β: 94.952 ± 0.002°
• γ: 90°
• Cell volume: 789.68 ± 0.04 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No