Information card for entry 2214836

Structure parameters

• Common name: 3a,6a-Dipropoxycarbonylglycoluril
• Chemical name: dipropyl 2,5-dioxoperhydroimidazo[4,5-d]imidazole-3a,6a-dicarboxylate
• Formula: C12 H18 N4 O6
• Calculated formula: C12 H18 N4 O6
• SMILES: CCCOC(=O)C12NC(=O)NC2(NC(=O)N1)C(=O)OCCC
• Title of publication: 3a,6a-Dipropoxycarbonylglycoluril (dipropyl 2,5-dioxoperhydroimidazo[4,5-<i>d</i>]imidazole-3a,6a-dicarboxylate)
• Authors of publication: Wang, Yu-Zhou; Gao, Meng; Cao, Li-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3419 - o3419
• a: 13.3013 ± 0.0007 Å
• b: 11.5852 ± 0.0006 Å
• c: 19.9867 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3079.9 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes