Information card for entry 2216678

Structure parameters

• Chemical name: Diethyl 2,6-bis(3-methylphenyl)-4,8-dioxo-2,6,3a,4a,7a,8a- hexaazaperhydrocyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• 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)c1cccc(c1)C)c1cccc(c1)C
• Title of publication: Diethyl 2,6-bis(3-methylphenyl)-4,8-dioxo-2,6,3a,4a,7a,8a-hexaazaperhydrocyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Guo-Dong Yin; Zi-Hua Wang; Jing Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4577 - o4577
• a: 17.8591 ± 0.0013 Å
• b: 15.4533 ± 0.0011 Å
• c: 19.5649 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5399.6 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes