Information card for entry 4037041

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O1[C@@]2(C(=O)[C@@H]3[C@H]([C@H]12)[C@@H]1C=C[C@H]3C1)[C@H](O)c1ccccc1.O1[C@]2(C(=O)[C@H]3[C@@H]([C@@H]12)[C@H]1C=C[C@@H]3C1)[C@@H](O)c1ccccc1
• 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: 9.9767 ± 0.0002 Å
• b: 11.8794 ± 0.0002 Å
• c: 11.9166 ± 0.0003 Å
• α: 90°
• β: 110.522 ± 0.003°
• γ: 90°
• Cell volume: 1322.69 ± 0.05 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No