Information card for entry 4022211

Structure parameters

• Chemical name: (5S,6R)-4,5-dimethyl-6-phenyl-3-propionyl-2H-1,3,4-oxadiazin-2-one
• Formula: C14 H18 N2 O3
• Calculated formula: C14 H18 N2 O3
• SMILES: O1C(=O)N(N([C@H]([C@@H]1c1ccccc1)C)C)C(=O)CC
• Title of publication: Conformational Studies of N~3~-Substituted [1,3,4]-Oxadiazinan-2-ones
• Authors of publication: David M. Casper; Jennifer R. Blackburn; Christopher D. Maroules; Tana Brady; Joel M. Esken; Gregory M. Ferrence; Jean M. Standard; Shawn R. Hitchcock
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 8871 - 8876
• a: 6.2571 ± 0.0003 Å
• b: 12.9524 ± 0.0011 Å
• c: 16.9737 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.62 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No