Information card for entry 2211620

Structure parameters

• Chemical name: Diethyl 2,6-bis(4-methylbenzyl)-4,8-dioxo 2,3,6,7-tetrahydro-1H,5H-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C30 H36 N6 O6
• Calculated formula: C30 H36 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)CN(C1)Cc1ccc(cc1)C)Cc1ccc(cc1)C
• Title of publication: Diethyl 2,6-bis(4-methylbenzyl)-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: Guo, Hui-Zhen; She, Neng-Fang; Li, Yi-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5596 - o5597
• a: 16.916 ± 0.0008 Å
• b: 13.6411 ± 0.0006 Å
• c: 12.9597 ± 0.0002 Å
• α: 90°
• β: 94.16 ± 0.001°
• γ: 90°
• Cell volume: 2982.6 ± 0.2 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: 0.1047
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes