Information card for entry 2217000

Structure parameters

• Common name: 3α,6α-Bis(ethoxycarbonyl)glycouril
• Chemical name: diethyl 2,5-dioxoperhydroimidazo[4,5-d]imidazole-3a,6a-dicarboxylate
• Formula: C10 H14 N4 O6
• Calculated formula: C10 H14 N4 O6
• SMILES: CCOC(=O)[C@]12NC(=O)N[C@@]2(NC(=O)N1)C(=O)OCC
• Title of publication: 3α,6α-Bis(ethoxycarbonyl)glycoluril (diethyl 2,5-dioxoperhydroimidazo[4,5-<i>d</i>]imidazole-3a,6a-dicarboxylate)
• Authors of publication: Wang, Yu-Zhou; Wang, Zhi-Guo; Li, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o125 - o125
• a: 15.7555 ± 0.0013 Å
• b: 11.2726 ± 0.0009 Å
• c: 28.742 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5104.7 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes