Information card for entry 2205782

Structure parameters

• Chemical name: diethyl cis-1,2,3,4,5,10-hexahydro-7,8-dimethyl-1,4-dioxo-2,3,4a,10a- tetraazabenzo[g]cyclopent[cd]azulene-2a,10b-dicarboxylate chloroform disolvate
• Formula: C22 H26 Cl6 N4 O6
• Calculated formula: C22 H26 Cl6 N4 O6
• SMILES: Cc1cc2c(cc1C)CN1C3(C(C(=O)OCC)(NC(=O)N3C2)NC1=O)C(=O)OCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Diethyl <i>cis</i>-1,2,3,4,5,10-hexahydro-7,8-dimethyl-1,4-dioxo-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopent[<i>cd</i>]azulene-2a,10b-dicarboxylate chloroform disolvate
• Authors of publication: Wei, Fa-Qian; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1453 - o1455
• a: 25.216 ± 0.003 Å
• b: 9.9757 ± 0.0009 Å
• c: 25.566 ± 0.003 Å
• α: 90°
• β: 108.566 ± 0.003°
• γ: 90°
• Cell volume: 6096.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes