Information card for entry 2207521

Structure parameters

• Chemical name: Dimethyl 2,6-di-tert-butyl-4,8-dioxo-1,2,5,6-tetrahydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C20 H32 N6 O6
• Calculated formula: C20 H32 N6 O6
• SMILES: CC(C)(C)N1CN2C(=O)N3C4(C2(C(=O)OC)N(C1)C(=O)N4CN(C3)C(C)(C)C)C(=O)OC
• Title of publication: Dimethyl 2,6-di-<i>tert</i>-butyl-4,8-dioxo-1,2,5,6-tetrahydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Li, Yi-Tao; Wang, Zhi-Guo; Chen, Yun-Feng; Chen, Ai-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4128 - o4129
• a: 14.6448 ± 0.0015 Å
• b: 12.4388 ± 0.0012 Å
• c: 13.2805 ± 0.0014 Å
• α: 90°
• β: 98.362 ± 0.002°
• γ: 90°
• Cell volume: 2393.5 ± 0.4 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: 0.0584
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes