Information card for entry 2228191

Structure parameters

• Chemical name: <i>rac</i>-(<i>E</i>)-3-[1-(2-Chlorophenyl)ethyl]-5-methyl-<i>N</i>- nitro-1,3,5-oxadiazinan-4-imine
• Formula: C12 H15 Cl N4 O3
• Calculated formula: C12 H15 Cl N4 O3
• SMILES: Clc1c(C(N2C(N(COC2)C)=NN(=O)=O)C)cccc1
• Title of publication: <i>rac</i>-(<i>E</i>)-3-[1-(2-Chlorophenyl)ethyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
• Authors of publication: Li, Cong-Cong; Zhong, Yuan-Yuan; Xu, Liang-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2456
• a: 17.259 ± 0.004 Å
• b: 6.9157 ± 0.0014 Å
• c: 12.169 ± 0.002 Å
• α: 90°
• β: 109.63 ± 0.03°
• γ: 90°
• Cell volume: 1368.1 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes