Information card for entry 2228623

Structure parameters

• Chemical name: (5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one
• Formula: C11 H22 N2 O2
• Calculated formula: C11 H22 N2 O2
• SMILES: O=C1OC[C@@H](N(N1)CC(C)(C)C)C(C)C
• Title of publication: (5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one
• Authors of publication: Edler, Kate L.; Kirk, Sharon E. E.; Davis, Ryan A.; Hitchcock, Shawn R.; Ferrence, Gregory M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3329 - o3330
• a: 17.033 ± 0.0018 Å
• b: 11.227 ± 0.0012 Å
• c: 17.404 ± 0.002 Å
• α: 90°
• β: 100.073 ± 0.002°
• γ: 90°
• Cell volume: 3276.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes