Information card for entry 2216475

Structure parameters

• Chemical name: (11bR,11cS)-rel-Diethyl 6-bromo-9-methoxy-4,11-dioxo-5,10-dihydro- 1H,3H,4H,11H-2-Oxa-3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene- 11b,11c-dicarboxylate
• Formula: C21 H23 Br N4 O8
• Calculated formula: C21 H23 Br N4 O8
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COC1)c(Br)ccc4OC.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COC1)c(Br)ccc4OC
• Title of publication: (11b<i>R</i>,11c<i>S</i>)-<i>rel</i>-Diethyl 6-bromo-9-methoxy-4,11-dioxo-5,10-dihydro-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: Jing Li; Kunru Wang; Nengfang She
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4579 - o4579
• a: 9.2246 ± 0.0006 Å
• b: 11.6031 ± 0.0008 Å
• c: 21.4749 ± 0.0015 Å
• α: 90°
• β: 95.387 ± 0.001°
• γ: 90°
• Cell volume: 2288.4 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes