Information card for entry 2222004

Structure parameters

• Chemical name: (5<i>S</i>,6<i>R</i>)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione
• Formula: C13 H18 N2 O S
• Calculated formula: C13 H18 N2 O S
• SMILES: CCCN1NC(=S)O[C@@H]([C@@H]1C)c1ccccc1
• Title of publication: (5<i>S</i>,6<i>R</i>)-5-Methyl-6-phenyl-4-propyl-1,3,4-oxadiazinane-2-thione
• Authors of publication: Kocher, Joshua L.; Edler, Kate L.; Bohling, Barbara A.; Nora, George P.; Stafford, Carrie; Hitchcock, Shawn R.; Ferrence, Gregory M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1421 - o1422
• a: 12.5888 ± 0.0006 Å
• b: 8.0648 ± 0.0004 Å
• c: 14.2862 ± 0.0007 Å
• α: 90°
• β: 112.449 ± 0.0007°
• γ: 90°
• Cell volume: 1340.51 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0281
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes