Information card for entry 2218381

Structure parameters

• Chemical name: (±)-5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2- yl)nicotinic acid
• Formula: C15 H19 N3 O3
• Calculated formula: C15 H19 N3 O3
• SMILES: n1cc(cc(c1C1=NC(C(=O)N1)(C(C)C)C)C(=O)O)CC
• Title of publication: (±)-5-Ethyl-2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)nicotinic acid
• Authors of publication: Dai, Wei; Fu, Da-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o971
• a: 12.6916 ± 0.0015 Å
• b: 16.0748 ± 0.0017 Å
• c: 7.3801 ± 0.0008 Å
• α: 90°
• β: 100.213 ± 0.007°
• γ: 90°
• Cell volume: 1481.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes