Information card for entry 7228256

Structure parameters

• Formula: C14 H13 Br O6
• Calculated formula: C14 H13 Br O6
• SMILES: Brc1ccc([C@H]2CC(=O)OC2(C(=O)OC)C(=O)OC)cc1
• Title of publication: Direct Conversion of γ,γ-Dicarbonyl-Substituted Aldehydes into γ- Lactones with a Sodium Chlorite/DBDMH Combination
• Authors of publication: Guo, Yan-Jun; Xia, Ai-Bao; Meng, Chen-Hong; Xu, Zhen Yuan; Xu, Danqian
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 9.0731 ± 0.0017 Å
• b: 9.3483 ± 0.0017 Å
• c: 17.357 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1472.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No