Information card for entry 1543802

Structure parameters

• Formula: C15 H13 Br O6
• Calculated formula: C15 H13 Br O6
• SMILES: Brc1ccc([C@H]2OC(=O)C[C@@H]2OC(=O)C2(C(=O)O)CC2)cc1.Brc1ccc([C@@H]2OC(=O)C[C@H]2OC(=O)C2(C(=O)O)CC2)cc1
• 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: 14.5589 ± 0.0005 Å
• b: 5.345 ± 0.0002 Å
• c: 18.6931 ± 0.0008 Å
• α: 90°
• β: 98.725 ± 0.004°
• γ: 90°
• Cell volume: 1437.81 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No