Information card for entry 2008004

Structure parameters

• Chemical name: 3-Hydroxy-2-ethyl-1-4fluorobenzyl-pyridin-4-one
• Formula: C14 H14 F N O2
• Calculated formula: C14 H14 F N O2
• SMILES: Oc1c(n(ccc1=O)Cc1ccc(F)cc1)CC
• Title of publication: Four <i>N</i>-Benzyl-Substituted 2-Ethyl-3-hydroxypyridin-4-ones
• Authors of publication: Burgess, John; Fawcett, John; Russell, David R.; Waltham, Emma
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 2011 - 2015
• a: 7.266 ± 0.001 Å
• b: 12.408 ± 0.002 Å
• c: 14.681 ± 0.002 Å
• α: 113.05 ± 0.01°
• β: 100.2 ± 0.01°
• γ: 90.74 ± 0.01°
• Cell volume: 1193.7 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No