Information card for entry 2016424

Structure parameters

• Chemical name: 6-ethyl-2a,7b-diphenyl-2,2a,3,4,6,7-hexahydro-1H,5H-2,3,4a,6,7a- pentaazacyclopenta[cd]azulene-1,4-dione
• Formula: C20 H21 N5 O2
• Calculated formula: C20 H21 N5 O2
• SMILES: C12(c3ccccc3)C3(c4ccccc4)N(C(=O)N1)CN(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: 8.0724 ± 0.0005 Å
• b: 11.6462 ± 0.0007 Å
• c: 19.2338 ± 0.0012 Å
• α: 90°
• β: 100.462 ± 0.001°
• γ: 90°
• Cell volume: 1778.16 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1032
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes