Information card for entry 2214601

Structure parameters

• Chemical name: Diethyl 2,6-diethyl-4,8-dioxo-2,3,6,7-tetrahydro-1H,5H-2,3a,4a,6,7a,8a-\ hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C18 H28 N6 O6
• Calculated formula: C18 H28 N6 O6
• SMILES: CCN1CN2C(=O)N3C4(C2(C(=O)OCC)N(C1)C(=O)N4CN(C3)CC)C(=O)OCC
• Title of publication: Diethyl 2,6-diethyl-4,8-dioxo-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Li-Ping Cao; Yu-Zhou Wang; Meng Gao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3374 - o3374
• a: 20.3689 ± 0.0013 Å
• b: 7.8804 ± 0.0005 Å
• c: 25.9921 ± 0.0016 Å
• α: 90°
• β: 91.697 ± 0.001°
• γ: 90°
• Cell volume: 4170.3 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes