Information card for entry 2223111

Structure parameters

• Chemical name: Diethyl 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5<i>H</i>,10<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7,7a-ija]azulene-11b,11c-dicarboxylate
• Formula: C20 H20 Br2 N4 O7
• Calculated formula: C20 H20 Br2 N4 O7
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)cc(c(c4)Br)Br.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COC1)cc(c(c4)Br)Br
• Title of publication: Diethyl 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5<i>H</i>,10<i>H</i>-2-oxa-3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7,7a-<i>ija</i>]azulene-11b,11c-dicarboxylate
• Authors of publication: Chen, Yan; She, Nengfang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2252
• a: 12.4679 ± 0.001 Å
• b: 15.1505 ± 0.0013 Å
• c: 11.5383 ± 0.001 Å
• α: 90°
• β: 90.189 ± 0.001°
• γ: 90°
• Cell volume: 2179.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes