Information card for entry 2213240

Structure parameters

• Chemical name: 1-(4-Aminophenyl)-2-ethyl-3-hydroxy-1,4-dihydropyridin-4-one monohydrate
• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: n1(c(c(O)c(=O)cc1)CC)c1ccc(N)cc1.O
• Title of publication: 1-(4-Aminophenyl)-2-ethyl-3-hydroxy-1,4-dihydropyridin-4-one monohydrate
• Authors of publication: Zai-Sheng Lu; Xiao-Feng Xia; Feng Gao; Chang-Sheng Yao; De-Zhong Niu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2614 - o2615
• a: 7.8992 ± 0.0014 Å
• b: 8.0162 ± 0.0015 Å
• c: 11.4759 ± 0.0019 Å
• α: 96.835 ± 0.002°
• β: 106.273 ± 0.002°
• γ: 113.143 ± 0.003°
• Cell volume: 619.43 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes