Information card for entry 1543804

Structure parameters

• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: OC(=O)C1(CC1)C(=O)O[C@H]1[C@@H](OC(C1)(C)C)c1ccccc1.OC(=O)C1(CC1)C(=O)O[C@@H]1[C@H](OC(C1)(C)C)c1ccccc1
• 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: 10.6142 ± 0.0006 Å
• b: 6.9676 ± 0.0003 Å
• c: 21.0046 ± 0.0011 Å
• α: 90°
• β: 97.064 ± 0.005°
• γ: 90°
• Cell volume: 1541.61 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0691
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No