Information card for entry 2236771

Structure parameters

• Chemical name: 2-Ethyl-3-hydroxy-1-isopropyl-4-pyridone
• Formula: C10 H15 N O2
• Calculated formula: C10 H15 N O2
• SMILES: O=c1c(O)c(n(cc1)C(C)C)CC
• Title of publication: 2-Ethyl-3-hydroxy-1-isopropyl-4-pyridone
• Authors of publication: Molokoane, Pule P.; Schutte, M.; Steyl, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3235 - o3236
• a: 11.7408 ± 0.0002 Å
• b: 13.3554 ± 0.0002 Å
• c: 37.5523 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5888.32 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes