Information card for entry 2209788

Structure parameters

• Chemical name: Diethyl 2,6-diisobutyl-4,8-dioxo-2,3,6,7-tetrahydro-1H,5H-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C22 H36 N6 O6
• Calculated formula: C22 H36 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)CC(C)C)CC(C)C
• Title of publication: Diethyl 2,6-diisobutyl-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, Yi-Tao; Guo, Qian-Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3463 - o3464
• a: 13.7596 ± 0.0009 Å
• b: 7.8469 ± 0.0005 Å
• c: 24.4168 ± 0.0015 Å
• α: 90°
• β: 103.476 ± 0.001°
• γ: 90°
• Cell volume: 2563.7 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes