Information card for entry 2016423

Structure parameters

• Chemical name: 6-ethyl-1,4-dioxo-2,2a,3,4,6,7-hexahydro-1H,5H-2,3,4a,6,7a- pentaazacyclopenta[cd]indene-2a,7b-dicarboxylate
• Formula: C14 H21 N5 O6
• Calculated formula: C14 H21 N5 O6
• SMILES: C1(=O)NC2(C(=O)OCC)C3(C(=O)OCC)N1CN(CN3C(=O)N2)CC
• Title of publication: Two-dimensional hydrogen-bonded networks in two novel glycoluril derivatives
• Authors of publication: Li-Ping Cao; Xiang-Gao Meng; Meng Gao; Neng-Fang She; An-Xin Wu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o69 - o72
• a: 23.898 ± 0.002 Å
• b: 10.4791 ± 0.0009 Å
• c: 15.9302 ± 0.0013 Å
• α: 90°
• β: 119.412 ± 0.001°
• γ: 90°
• Cell volume: 3475.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes