Information card for entry 2231132

Structure parameters

• Chemical name: 3-[(1-Isobutyl-1<i>H</i>-imidazo[4,5-<i>c</i>]quinolin-4-yl)amino]benzoic acid
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: O=C(O)c1cccc(Nc2nc3ccccc3c3n(cnc23)CC(C)C)c1
• Title of publication: 3-[(1-Isobutyl-1<i>H</i>-imidazo[4,5-<i>c</i>]quinolin-4-yl)amino]benzoic acid
• Authors of publication: Fun, Hoong-Kun; Shahani, Tara; Dinesh; Kayarmar, Reshma; Nagaraja, G. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2150
• a: 9.644 ± 0.0001 Å
• b: 15.1496 ± 0.0002 Å
• c: 14.5286 ± 0.0002 Å
• α: 90°
• β: 123.927 ± 0.001°
• γ: 90°
• Cell volume: 1761.28 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes