Information card for entry 2008003

Structure parameters

• Chemical name: 3-Hydroxy-2-ethyl-1-4methylbenzyl-pyridin-4-one
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: Oc1c(n(ccc1=O)Cc1ccc(cc1)C)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: 7.2766 ± 0.0007 Å
• b: 7.3473 ± 0.0006 Å
• c: 13.294 ± 0.001 Å
• α: 91.395 ± 0.006°
• β: 90.823 ± 0.008°
• γ: 117.258 ± 0.009°
• Cell volume: 631.37 ± 0.11 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No