Information card for entry 4037043

Structure parameters

• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: o1c(cccc1=O)[C@@H](O)c1ccc(OC)cc1
• Title of publication: Synthesis of 6-Substituted 2-Pyrones Starting from Renewable Resources: Total Synthesis of Sibirinone, (E)-6-(Pent-1-en-1-yl)-2H-pyran-2-one, and (E)-6-(Hept-1-en-1-yl)-2H-pyran-2-one.
• Authors of publication: Dobler, Daniel; Reiser, Oliver
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10357 - 10365
• a: 6.4205 ± 0.0003 Å
• b: 11.7811 ± 0.0006 Å
• c: 14.1339 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1069.1 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No