Information card for entry 2200752

Structure parameters

• Formula: C12 H18 N4 O8
• Calculated formula: C12 H18 N4 O8
• SMILES: N1(C(=O)C)CC2(OCCO2)CN(C(=O)C)CC(N(=O)=O)(N(=O)=O)C1
• Title of publication: 1,5-Diacetyl-7,7-dinitro-1,5-diazacyclooctan-3-one ethylene acetal
• Authors of publication: Gilardi, Richard D.; Axenrod, Theodore; Guan, Xiao-Pei; Flippen-Anderson, Judith L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1185 - o1186
• a: 17.956 ± 0.0002 Å
• b: 9.7885 ± 0.0001 Å
• c: 18.2898 ± 0.0001 Å
• α: 90°
• β: 108.507 ± 0.001°
• γ: 90°
• Cell volume: 3048.41 ± 0.05 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: 0.0445
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes