Information card for entry 1542381

Structure parameters

• Formula: C16 H20 O8
• Calculated formula: C16 H20 O8
• SMILES: O(C)C(=O)C1=C(OC2(O1)CCC1(OC(=C(O1)C(=O)OC)C)CC2)C
• Title of publication: Synthesis of Spiro Ketals, Orthoesters, and Orthocarbonates by CpRu-Catalyzed Decomposition of α-Diazo-β-ketoesters.
• Authors of publication: Tortoreto, Cecilia; Achard, Thierry; Egger, Léo; Guénée, Laure; Lacour, Jérôme
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 240 - 243
• a: 9.60173 ± 0.00018 Å
• b: 12.9474 ± 0.0002 Å
• c: 13.2032 ± 0.0003 Å
• α: 90°
• β: 97.478 ± 0.002°
• γ: 90°
• Cell volume: 1627.43 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0402
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No