Information card for entry 2218502

Structure parameters

• Chemical name: 3-[(<i>E</i>)-3,7-Dimethylocta-2,6-dienyl]-5-methyl-<i>N</i>-nitro- 1,3,5-oxadiazinan-4-imine
• Formula: C14 H24 N4 O3
• Calculated formula: C14 H24 N4 O3
• SMILES: O=N(=O)N=C1N(COCN1C)C\C=C(\CCC=C(C)C)C
• Title of publication: 3-[(<i>E</i>)-3,7-Dimethylocta-2,6-dienyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
• Authors of publication: Kang, Tie-Niu; Zhang, Li; Ling, Yun; Yang, Xin-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1154
• a: 7.9318 ± 0.0016 Å
• b: 6.6423 ± 0.0013 Å
• c: 31.191 ± 0.007 Å
• α: 90°
• β: 99.55 ± 0.03°
• γ: 90°
• Cell volume: 1620.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes