Information card for entry 4106932

Structure parameters

• Formula: C25 H27 Br3 O5
• Calculated formula: C25 H27 Br3 O5
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1[C@@H](OC(=O)c2ccc(Br)cc2)CC[C@@H](O[C@H](C)C1)[C@@H](Br)CC.Brc1ccc(cc1)C(=O)O[C@@H]1[C@H](OC(=O)c2ccc(Br)cc2)CC[C@H](O[C@@H](C)C1)[C@H](Br)CC
• Title of publication: A General Strategy for the Stereocontrolled Preparation of Diverse 8- and 9-Membered Laurencia-Type Bromoethers
• Authors of publication: Scott A. Snyder; Daniel S. Treitler; Alexandria P. Brucks; Wesley Sattler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15898 - 15901
• a: 14.5031 ± 0.0015 Å
• b: 10.0832 ± 0.001 Å
• c: 17.4974 ± 0.0018 Å
• α: 90°
• β: 102.375 ± 0.002°
• γ: 90°
• Cell volume: 2499.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1261
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No