Information card for entry 2204151

Structure parameters

• Chemical name: 3,4,5,6-tetrahydro-5-methyl-6-phenyl-4-propyl-2H-1,3,4-oxadiazin-2-one
• Formula: C13 H18 N2 O2
• Calculated formula: C13 H18 N2 O2
• SMILES: O1C(=O)NN([C@H]([C@H]1c1ccccc1)C)CCC
• Title of publication: (5<i>S</i>,6<i>R</i>)-3,4,5,6-Tetrahydro-5-methyl-6-phenyl-4-propyl-2<i>H</i>-1,3,4-oxadiazin-2-one
• Authors of publication: Lisa F. Szczepura; Shawn R. Hitchcock; George P. Nora
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1467 - o1469
• a: 7.7432 ± 0.0004 Å
• b: 8.8457 ± 0.0004 Å
• c: 19.2021 ± 0.0009 Å
• α: 90°
• β: 91.69 ± 0.001°
• γ: 90°
• Cell volume: 1314.66 ± 0.11 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 all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes