Information card for entry 4037087

Structure parameters

• Formula: C16 H17 Br O5
• Calculated formula: C16 H17 Br O5
• SMILES: Brc1ccc(C(=O)CC2(CCCOC2=O)C(=O)OCC)cc1
• Title of publication: Formation of δ-Lactones by Cerium-Catalyzed, Baeyer-Villiger-Type Coupling of β-Oxoesters, Enol Acetates, and Dioxygen.
• Authors of publication: Geibel, Irina; Dierks, Anna; Schmidtmann, Marc; Christoffers, Jens
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7790 - 7798
• a: 13.208 ± 0.0007 Å
• b: 7.0604 ± 0.0004 Å
• c: 16.8743 ± 0.001 Å
• α: 90°
• β: 103.925 ± 0.0017°
• γ: 90°
• Cell volume: 1527.35 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No