Information card for entry 2206195

Structure parameters

• Chemical name: 2,6-Dibenzyl-4,8-dioxo-tetrahydro-2,3a,4a,6,7a,8a-hexaaza-cyclopenta[def] fluorene-8b,8c-dicarboxylic acid diethyl ester
• Formula: C28 H32 N6 O6
• Calculated formula: C28 H32 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Diethyl 2,6-dibenzyl-4,8-dioxotetrahydro-2,3a,4a,6,7a,8a-hexaazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Li, Yi-Tao; Wang, Zhiguo; Yin, Guodong; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2187 - o2188
• a: 7.6177 ± 0.0006 Å
• b: 12.2882 ± 0.0009 Å
• c: 14.9197 ± 0.0011 Å
• α: 95.008 ± 0.001°
• β: 101.415 ± 0.001°
• γ: 92.755 ± 0.001°
• Cell volume: 1360.69 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes