Information card for entry 4037040

Structure parameters

• Formula: C14 H11 N O6
• Calculated formula: C14 H11 N O6
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@H](c1oc(=O)ccc1)C
• 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: 4.25027 ± 0.00012 Å
• b: 29.614 ± 0.0005 Å
• c: 10.3858 ± 0.0002 Å
• α: 90°
• β: 100.939 ± 0.003°
• γ: 90°
• Cell volume: 1283.48 ± 0.05 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No