Information card for entry 2216790

Structure parameters

• Common name: Infectopyrone
• Chemical name: 5-(4-methoxy-5-methyl-6-oxo-6H-pyran-2-yl)-3-methylhexa-2,4-dienoic acid
• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: o1c(=O)c(c(OC)cc1C(=C/C(=C/C(=O)O)C)/C)C
• Title of publication: 5-(4-Methoxy-5-methyl-6-oxo-6<i>H</i>-pyran-2-yl)-3-methylhexa-2,4-dienoic acid
• Authors of publication: Bloor, Stephen J.; Crump, Douglas R.; Gainsford, Graeme J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4702 - o4702
• a: 13.0563 ± 0.0015 Å
• b: 6.9804 ± 0.0006 Å
• c: 14.6138 ± 0.0017 Å
• α: 90°
• β: 106.237 ± 0.003°
• γ: 90°
• Cell volume: 1278.8 ± 0.2 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 2 K
• Number of distinct elements: 3
• 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: 0.1399
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes