Information card for entry 2016217

Structure parameters

• Chemical name: 8-<i>tert</i>-Butyl-7-(4-chlorophenyl)-10-phenyl-5,6-dihydro-10<i>H</i>- benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline
• Formula: C30 H26 Cl N3
• Calculated formula: C30 H26 Cl N3
• SMILES: c1c2c3c(CCc2ccc1)c(c1ccc(Cl)cc1)c1c(C(C)(C)C)nn(c2ccccc2)c1n3
• Title of publication: 8-<i>tert</i>-Butyl-7-(4-chlorophenyl)-10-phenyl-5,6-dihydro-10<i>H</i>-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o582 - o584
• a: 13.117 ± 0.0018 Å
• b: 15.948 ± 0.003 Å
• c: 17.717 ± 0.002 Å
• α: 93.75 ± 0.011°
• β: 91.803 ± 0.009°
• γ: 101.155 ± 0.013°
• Cell volume: 3624.7 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes