Information card for entry 2216377

Structure parameters

• Chemical name: Diethyl 1,4-dioxo-6-(3-pyridyl)perhydro-2,3,4a,6,7a-pentaazacyclopenta[cd]indene- 2a,7b-dicarboxylate 1,2-dichoroethane solvate
• Formula: C20 H26 Cl2 N6 O6
• Calculated formula: C20 H26 Cl2 N6 O6
• SMILES: CCOC(=O)[C@]12N3CN(CN1C(=O)N[C@]2(NC3=O)C(=O)OCC)Cc1cccnc1.ClCCCl
• Title of publication: Diethyl 1,4-dioxo-6-(3-pyridyl)perhydro-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene-2a,7b-dicarboxylate 1,2-dichoroethane solvate
• Authors of publication: Li-ping Cao; Zhi-guo Wang; Yan Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4540 - o4540
• a: 12.9023 ± 0.0009 Å
• b: 16.4032 ± 0.0011 Å
• c: 12.1719 ± 0.0008 Å
• α: 90°
• β: 114.657 ± 0.001°
• γ: 90°
• Cell volume: 2341.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes