Information card for entry 2226841

Structure parameters

• Chemical name: (<i>E</i>)-3-[1-(2,4-Difluorophenyl)ethyl]-5-methyl-<i>N</i>-nitro-1,3,5- oxadiazinan-4-imine
• Formula: C12 H14 F2 N4 O3
• Calculated formula: C12 H14 F2 N4 O3
• SMILES: Fc1c(C(N2/C(N(COC2)C)=N\N(=O)=O)C)ccc(F)c1
• Title of publication: (<i>E</i>)-3-[1-(2,4-Difluorophenyl)ethyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
• Authors of publication: Zhong, Yuan-yuan; Li, Cong-cong; Xu, Liang-zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1981
• a: 13.385 ± 0.003 Å
• b: 6.747 ± 0.0013 Å
• c: 15.073 ± 0.003 Å
• α: 90°
• β: 101.25 ± 0.03°
• γ: 90°
• Cell volume: 1335.1 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes