Information card for entry 2240920

Structure parameters

• Chemical name: (<i>E</i>)-4-hydroxy-3-{1-[(4-hydroxyphenyl)imino]ethyl}-6-methyl-2<i>H</i>-pyran-2-one
• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: OC1=C[C@H](OC(=O)[C@@H]1C(=N\c1ccc(O)cc1)/C)C.OC1=C[C@@H](OC(=O)[C@H]1C(=N\c1ccc(O)cc1)/C)C
• Title of publication: Crystal structure of (<i>E</i>)-4-hydroxy-3-{1-[(4-hydroxyphenyl)imino]ethyl}-6-methyl-2<i>H</i>-pyran-2-one
• Authors of publication: Djedouani, Amel; Boufas, Sihem; Cleymand, Franck; François, Michel; Fleutot, Solenne
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o564 - o565
• a: 7.873 ± 0.0005 Å
• b: 11.793 ± 0.0008 Å
• c: 13.533 ± 0.0008 Å
• α: 90°
• β: 99.896 ± 0.002°
• γ: 90°
• Cell volume: 1237.79 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes