Information card for entry 2204924

Structure parameters

• Chemical name: 3-tert-Butyl-1-(4-chlorophenyl)-7,7-dimethyl-5,6,7,8- tetrahydroimidazo[3,4-b]quinolin-5-one
• Formula: C22 H24 Cl N3 O
• Calculated formula: C22 H24 Cl N3 O
• SMILES: Clc1ccc(n2nc(c3cc4C(=O)CC(Cc4nc23)(C)C)C(C)(C)C)cc1
• Title of publication: 3-<i>tert</i>-Butyl-1-(4-chlorophenyl)-7,7-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>]quinolin-5-one: centrosymmetric dimers generated by C—H···π(arene) hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Mera, Jaime; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o49 - o51
• a: 8.6851 ± 0.0011 Å
• b: 10.6167 ± 0.0009 Å
• c: 12.433 ± 0.0012 Å
• α: 106.724 ± 0.008°
• β: 101.049 ± 0.01°
• γ: 107.406 ± 0.008°
• Cell volume: 998.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2329
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes