Information card for entry 2008005

Structure parameters

• Chemical name: 3-Hydroxy-2-ethyl-1-4trifluoromethylbenzyl-pyridin-4-one
• Formula: C15 H15 F3 N O2.5
• Calculated formula: C15 H15 F3 N O2.5
• SMILES: CCc1n(ccc(=O)c1O)Cc1ccc(cc1)C(F)(F)F.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: 14.645 ± 0.001 Å
• b: 11.634 ± 0.001 Å
• c: 17.832 ± 0.003 Å
• α: 90°
• β: 110.1 ± 0.02°
• γ: 90°
• Cell volume: 2853.2 ± 0.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No