Information card for entry 2008002

Structure parameters

• Chemical name: 3-Hydroxy-2-ethyl-1-4benzyl-pyridin-4-one
• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: CCc1n(ccc(=O)c1O)Cc1ccccc1.O
• 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: 7.382 ± 0.001 Å
• b: 7.791 ± 0.001 Å
• c: 11.437 ± 0.001 Å
• α: 94.11 ± 0.01°
• β: 101.7 ± 0.01°
• γ: 93.39 ± 0.01°
• Cell volume: 640.62 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.228
• Weighted residual factors for significantly intense reflections: 0.196
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No