Information card for entry 2206995

Structure parameters

• Chemical name: Diethyl (11bR,11cS)-rel-5,10-dihydro-7-nitro-4,11-dioxo-1H,3H,4H,11H-2-oxa- 3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
• Formula: C20 H21 N5 O9
• Calculated formula: C20 H21 N5 O9
• SMILES: c1(cc2c(cc1)CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O.c1(cc2c(cc1)CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O
• Title of publication: <i>rel</i>-(11b<i>R</i>,11c<i>S</i>)-Diethyl 5,10-dihydro-7-nitro-4,11-dioxo-1<i>H</i>,3<i>H</i>,4<i>H</i>,11<i>H</i>-2-oxa- 3a,4a,10a,11a-tetraazabenz[<i>f</i>]indeno[2,1,7-<i>ija</i>]azulene-11b,11c-dicarboxylate
• Authors of publication: Qin, Shuqi; Yin, Guodong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3164 - o3165
• a: 10.0454 ± 0.0018 Å
• b: 25.564 ± 0.005 Å
• c: 8.4997 ± 0.0015 Å
• α: 90°
• β: 99.427 ± 0.003°
• γ: 90°
• Cell volume: 2153.3 ± 0.7 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: 0.081
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes