Information card for entry 2221770

Structure parameters

• Chemical name: Diethyl 1,4-dioxo-1,2,2a,3,4,10b-hexahydro-5<i>H</i>,10<i>H</i>-2,3,4a,10a- tetraazabenzo[g]cyclopenta[cd]azulene-2a,10b-dicarboxylate
• Formula: C18 H20 N4 O6
• Calculated formula: C18 H20 N4 O6
• SMILES: c12ccccc1CN1C(=O)NC3(C1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC
• Title of publication: Diethyl 1,4-dioxo-1,2,2a,3,4,10b-hexahydro-5<i>H</i>,10<i>H</i>-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopenta[<i>cd</i>]azulene-2a,10b-dicarboxylate
• Authors of publication: Qin, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1100
• a: 8.1394 ± 0.0005 Å
• b: 9.4425 ± 0.0005 Å
• c: 13.3576 ± 0.0008 Å
• α: 93.155 ± 0.001°
• β: 96.056 ± 0.001°
• γ: 112.397 ± 0.001°
• Cell volume: 938.8 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes