Information card for entry 2228192

Structure parameters

• Chemical name: <i>rac</i>-1-(Furan-2-ylmethyl)-<i>N</i>-nitro-5-(oxolan-2-ylmethyl)- 1,3,5-triazinan-2-imine
• Formula: C13 H19 N5 O4
• Calculated formula: C13 H19 N5 O4
• SMILES: C1(CCCO1)CN1CN/C(=N\N(=O)=O)N(C1)Cc1ccco1
• Title of publication: <i>rac</i>-1-(Furan-2-ylmethyl)-<i>N</i>-nitro-5-(oxolan-2-ylmethyl)-1,3,5-triazinan-2-imine
• Authors of publication: Sun, Chuan-Wen; Ma, Xu-Bo; Bu, Hong-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2581
• a: 11.1898 ± 0.0012 Å
• b: 9.262 ± 0.001 Å
• c: 14.4863 ± 0.0015 Å
• α: 90°
• β: 99.276 ± 0.002°
• γ: 90°
• Cell volume: 1481.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes