Information card for entry 2206545

Structure parameters

• Chemical name: Diethyl cis-1,2,3,4,5,10-hexahydro-6-iodo-1,4-dioxo-2,3,4a,10a- tetraazabenzo[g]cyclopent[cd]azulene-2a,10b-dicarboxylate
• Formula: C18 H19 I N4 O6
• Calculated formula: C18 H19 I N4 O6
• SMILES: c1(cccc2c1CN1C(=O)N[C@@]3([C@@]1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC)I.c1(cccc2c1CN1C(=O)N[C@]3([C@]1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC)I
• Title of publication: Diethyl <i>cis</i>-1,2,3,4,5,10-hexahydro-6-iodo-1,4-dioxo-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopent[<i>cd</i>]azulene-2a,10b-dicarboxylate
• Authors of publication: Yun-Feng Chen; Bao-Han Zhou; Guo-Dong Yin; An-Xin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2470 - o2472
• a: 8.0414 ± 0.0008 Å
• b: 8.7014 ± 0.0008 Å
• c: 14.3196 ± 0.0014 Å
• α: 87.205 ± 0.002°
• β: 88.374 ± 0.002°
• γ: 84.521 ± 0.002°
• Cell volume: 995.92 ± 0.17 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: 0.0466
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes