Information card for entry 1543803

Structure parameters

• Formula: C14 H12 O6
• Calculated formula: C14 H12 O6
• SMILES: O=C1OC(c2ccccc12)COC(=O)C1(CC1)C(=O)O
• Title of publication: Alkene Dioxygenation with Malonoyl Peroxides: Synthesis of γ-Lactones, Isobenzofuranones, and Tetrahydrofurans.
• Authors of publication: Alamillo-Ferrer, Carla; Karabourniotis-Sotti, Marianna; Kennedy, Alan R.; Campbell, Matthew; Tomkinson, Nicholas C. O.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3102 - 3105
• a: 7.9639 ± 0.0007 Å
• b: 8.2187 ± 0.0007 Å
• c: 9.601 ± 0.0007 Å
• α: 92.174 ± 0.007°
• β: 109.731 ± 0.007°
• γ: 92.209 ± 0.007°
• Cell volume: 590.21 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No