Information card for entry 1506206

Structure parameters

• Formula: C26 H23 Br O5
• Calculated formula: C26 H23 Br O5
• SMILES: Brc1ccc(C(=O)O[C@@H]2CO[C@H]([C@@H]2Oc2ccc(OC)cc2)/C=C/c2ccccc2)cc1
• Title of publication: Exploring skeletal diversity via ring contraction of glycal-derived scaffolds.
• Authors of publication: Yeager, Adam R.; Min, Geanna K.; Porco, Jr, John A; Schaus, Scott E.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5065 - 5068
• a: 13.1894 ± 0.0018 Å
• b: 5.199 ± 0.001 Å
• c: 17.152 ± 0.003 Å
• α: 90°
• β: 110.015 ± 0.007°
• γ: 90°
• Cell volume: 1105.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No