Information card for entry 7109693

Structure parameters

• Chemical name: KEDPK24 3H-imidazo[4,5-b]pyridine, N-(2-methylphenyl)-N-(2-nitrophenyl)-urea
• Formula: C20 H18 N6 O3
• Calculated formula: C20 H18 N6 O3
• SMILES: [nH]1cnc2ncccc12.C(=O)(Nc1ccc(N(=O)=O)cc1)Nc1c(cccc1)C
• Title of publication: Controlling molecular tautomerism through supramolecular selectivity
• Authors of publication: Kanishka Epa; Christer B. Aakeroy; John Desper; Sundeep Rayat; Kusum Lata Chandra; Aurora J. Cruz-Cabeza
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7929
• a: 11.7996 ± 0.0019 Å
• b: 13.972 ± 0.002 Å
• c: 14.171 ± 0.002 Å
• α: 119.48 ± 0.01°
• β: 104.641 ± 0.011°
• γ: 93.902 ± 0.011°
• Cell volume: 1915.7 ± 0.6 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: 0.1207
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No