Information card for entry 2014179

Structure parameters

• Chemical name: 3-tert-Butyl-7,7-dimethyl-1-phenyl-5,6,7,8- tetrahydroimidazo[3,4-b]quinolin-5-one
• Formula: C22 H25 N3 O
• Calculated formula: C22 H25 N3 O
• SMILES: n1(c2ccccc2)nc(C(C)(C)C)c2cc3C(=O)CC(C)(C)Cc3nc12
• Title of publication: 3-<i>tert</i>-Butyl-7,7-dimethyl-1-phenyl-5,6,7,8-tetrahydroimidazo[3,4-<i>b</i>]quinolin-5-one and 2,8,8-trimethyl-5-phenyl-6,7,8,9-tetrahydroimidazo[2,3-<i>a</i>]quinolin-6-one: chains generated by C—H···N hydrogen bonds
• Authors of publication: Low, John N.; Cobo, Justo; Mera, Jaime; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o479 - o482
• a: 6.1514 ± 0.0002 Å
• b: 10.3171 ± 0.0005 Å
• c: 15.7351 ± 0.0008 Å
• α: 71.722 ± 0.002°
• β: 85.78 ± 0.003°
• γ: 85.306 ± 0.003°
• Cell volume: 943.84 ± 0.07 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: 0.1123
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes