Information card for entry 2218524

Structure parameters

• Chemical name: (4<i>R</i>,5<i>S</i>)-5-Benzyl-4-isopropyl-1,3,4-oxadiazinan-2-one
• Formula: C13 H18 N2 O2
• Calculated formula: C13 H18 N2 O2
• SMILES: O1C(=O)NN([C@H](C1)Cc1ccccc1)C(C)C
• Title of publication: (4<i>R</i>,5<i>S</i>)-5-Benzyl-4-isopropyl-1,3,4-oxadiazinan-2-one
• Authors of publication: Addison, Lacey D.; Dore, Delvis D.; 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: o1040 - o1041
• a: 9.6423 ± 0.0014 Å
• b: 11.4974 ± 0.0017 Å
• c: 22.6 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2505.5 ± 0.6 ų
• Cell temperature: 100 ± 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 significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes