Information card for entry 2017677

Structure parameters

• Chemical name: Benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline-5,6(10<i>H</i>)-dione
• Formula: C27 H17 N3 O2
• Calculated formula: C27 H17 N3 O2
• SMILES: c1cccc2C(=O)C(=O)c3c(c4c(nn(c4nc3c12)c1ccccc1)C)c1ccccc1
• Title of publication: Two similarly substituted benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline-5,6(10<i>H</i>)-diones: supramolecular structures in two and three dimensions
• Authors of publication: Díaz, Yurina; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o305 - o309
• a: 15.436 ± 0.005 Å
• b: 13.622 ± 0.007 Å
• c: 9.359 ± 0.005 Å
• α: 90°
• β: 105 ± 0.04°
• γ: 90°
• Cell volume: 1900.9 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0762
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes