Information card for entry 2218589

Structure parameters

• Chemical name: (5<i>S</i>,6<i>S</i>)-4,5-Dimethyl-3-methylacryloyl-6-phenyl- 1,3,4-oxadiazinan-2-one
• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: C[C@@H]1N(C)N(C(=O)O[C@H]1c1ccccc1)C(=O)C(=C)C
• Title of publication: (5<i>S</i>,6<i>S</i>)-4,5-Dimethyl-3-methylacryloyl-6-phenyl-1,3,4-oxadiazinan-2-one
• Authors of publication: Knott, Stanley A.; Hitchcock, Shawn R.; Ferrence, Gregory M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1101
• a: 8.7962 ± 0.0006 Å
• b: 9.7797 ± 0.0006 Å
• c: 16.6782 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1434.73 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes