Information card for entry 7150568

Structure parameters

• Chemical name: 1,2,3,6,7,8-hexahydro-cinnolino[5,4,3-cde]cinnoline
• Formula: C12 H12 N4
• Calculated formula: C12 H12 N4
• SMILES: c12nnc3c4c(CCC3)nnc(c14)CCC2
• Title of publication: New domino reaction for the selective synthesis of tetracyclic cinnolino[5,4,3-cde]cinnolines
• Authors of publication: Jiang, Bo; Hao, Wen-Juan; Zhang, Jin-Peng; Tu, Shu-Jiang; Shi, Feng
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1171 - 1175
• a: 9.698 ± 0.005 Å
• b: 5.875 ± 0.003 Å
• c: 10.023 ± 0.005 Å
• α: 90°
• β: 117.314 ± 0.006°
• γ: 90°
• Cell volume: 507.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No