Information card for entry 2228625

Structure parameters

• Chemical name: 1-Butyl-4-hydroxy-3-methylquinoline-2(1<i>H</i>)-one
• Formula: C14 H17 N O2
• Calculated formula: C14 H17 N O2
• SMILES: O=c1n(c2c(c(O)c1C)cccc2)CCCC
• Title of publication: 1-Butyl-4-hydroxy-3-methylquinoline-2(1<i>H</i>)-one
• Authors of publication: Kozubková, Zuzana; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3196
• a: 11.8576 ± 0.0007 Å
• b: 10.779 ± 0.0006 Å
• c: 9.8835 ± 0.0007 Å
• α: 90°
• β: 110.749 ± 0.007°
• γ: 90°
• Cell volume: 1181.31 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes