Information card for entry 2214722

Structure parameters

• Chemical name: Diethyl cis-4,8-dioxo-3,4,7,8-tetrahydro-1H,5H-2,6-dioxa-3a,4a,7a,8a- tetraazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C14 H18 N4 O8
• Calculated formula: C14 H18 N4 O8
• SMILES: CCOC(=O)[C@]12N3COCN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1
• Title of publication: Diethyl <i>cis</i>-4,8-dioxo-3,4,7,8-tetrahydro-1<i>H</i>,5<i>H</i>-2,6-dioxa-3a,4a,7a,8a-tetraazacyclopenta[<i>def</i>]fluorene-8b,8c-dicarboxylate
• Authors of publication: Neng-Fang She; Hai-Ling Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3495 - o3495
• a: 8.3182 ± 0.0011 Å
• b: 12.4523 ± 0.0017 Å
• c: 9.0479 ± 0.0012 Å
• α: 90°
• β: 111.429 ± 0.002°
• γ: 90°
• Cell volume: 872.4 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes