Information card for entry 2207097

Structure parameters

• Chemical name: Diethyl 5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa- 3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
• Formula: C21 H23 N5 O10
• Calculated formula: C21 H23 N5 O10
• SMILES: COc1ccc(c2c1CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O.COc1ccc(c2c1CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4COC3)C(=O)OCC)N(=O)=O
• Title of publication: Diethyl 5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-<i>cis</i>-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: Zhou, Bao-Han; Qu, Jiang-Lan; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3297 - o3298
• a: 9.756 ± 0.002 Å
• b: 10.608 ± 0.002 Å
• c: 11.716 ± 0.003 Å
• α: 110.123 ± 0.004°
• β: 98.754 ± 0.004°
• γ: 92.119 ± 0.004°
• Cell volume: 1120 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes