Information card for entry 4037042

Structure parameters

• Formula: C17 H16 O2
• Calculated formula: C17 H16 O2
• SMILES: O[C@@H](c1ccccc1)C1=C[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)C3.O[C@H](c1ccccc1)C1=C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)C3
• 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: 11.2968 ± 0.0004 Å
• b: 10.0528 ± 0.0003 Å
• c: 11.7838 ± 0.0004 Å
• α: 90°
• β: 106.701 ± 0.004°
• γ: 90°
• Cell volume: 1281.77 ± 0.08 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0437
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No