Information card for entry 2209660

Structure parameters

• Chemical name: Diethyl 7,12-dihydro-8-iodo-6,13-dioxo-<i>cis</i>-1H,3<i>H</i>,5H,4<i>H</i>,\ 11<i>H</i>-2,4- dioxa-5a,6a,12<i>a</i>,13<i>a</i>-tetraazabenz[<i>f</i>]cycloocta[cd]azulene-\ 13<i>b</i>,13<i>c</i>-dicarboxylate
• Formula: C21 H23 I N4 O8
• Calculated formula: C21 H23 I N4 O7
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)COCOC1)cccc4I.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)COCOC1)cccc4I
• Title of publication: Diethyl 7,12-dihydro-8-iodo-6,13-dioxo-<i>cis</i>-7<i>H</i>,11<i>H</i>-2,4-dioxa-5a,6a,12a,13a-tetraazabenz[<i>f</i>]cycloocta[<i>cd</i>]azulene-13b,13c-dicarboxylate
• Authors of publication: Yunfeng Chen; Yuzhou Wang; Huizhen Guo; Yitao Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2738 - o2740
• a: 8.2832 ± 0.0012 Å
• b: 9.708 ± 0.0014 Å
• c: 14.872 ± 0.002 Å
• α: 99.3 ± 0.002°
• β: 97.076 ± 0.002°
• γ: 108.921 ± 0.002°
• Cell volume: 1096.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes