Information card for entry 2222515

Structure parameters

• Chemical name: (5<i>R</i>,6<i>S</i>)-4-Isopropyl-5-methyl-6-phenyl-3-propanoyl-2<i>H</i>- 1,3,4-oxadiazinan-2-one
• Formula: C16 H22 N2 O3
• Calculated formula: C16 H22 N2 O3
• SMILES: O1C(=O)N(N([C@H]([C@H]1c1ccccc1)C)C(C)C)C(=O)CC
• Title of publication: (5<i>R</i>,6<i>S</i>)-4-Isopropyl-5-methyl-6-phenyl-3-propanoyl-2<i>H</i>-1,3,4-oxadiazinan-2-one
• Authors of publication: Tailor, Dishant; Edler, Kate L.; Casper, David M.; Hitchcock, Shawn R.; Ferrence, Gregory M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1685 - o1686
• a: 6.8644 ± 0.0003 Å
• b: 10.837 ± 0.0005 Å
• c: 21.2348 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1579.65 ± 0.12 ų
• Cell temperature: 140 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes