Information card for entry 2235171

Structure parameters

• Chemical name: 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)- 5-methylnicotinic acid
• Formula: C14 H17 N3 O3
• Calculated formula: C14 H17 N3 O3
• SMILES: c1(cc(cnc1C1=NC(C(=O)N1)(C(C)C)C)C)C(=O)O
• Title of publication: 2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1<i>H</i>-imidazol-2-yl)-5-methylnicotinic acid
• Authors of publication: Liu, Li-Ping; Wang, Xiao-Dan; Zhang, Shuang; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1692
• a: 12.102 ± 0.002 Å
• b: 16.035 ± 0.003 Å
• c: 7.2883 ± 0.0015 Å
• α: 90°
• β: 94.17 ± 0.03°
• γ: 90°
• Cell volume: 1410.6 ± 0.5 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: 0.0628
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes